5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole

C48H83N15 — CID 157278900

IUPAC5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ccc[nH]1.CC(C)n1cccn1.CC(C)n1cnnc1.CC(C)n1nccn1.Cc1cnn(C)c1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.Cn1ccc(C(C)(C)C)n1
InChIInChI=1S/C9H16N2.2C8H14N2.C7H11N.C6H10N2.2C5H9N3/c1-7-6-10-11(5)8(7)9(2,3)4;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-5-6-10(4)9-7;1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)8-3-6-7-4-8;1-5(2)8-6-3-4-7-8/h6H,1-5H3;2*5-6H,1-4H3;3-6,8H,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyAZKVJRDCQIIPPU-UHFFFAOYSA-N
MW870.30 g/mol
LogP10.78
Rot. Bonds4

About 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole

5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole (PubChem CID 157278900) has the molecular formula C48H83N15 and a molecular weight of 870.30 g/mol. Its IUPAC name is 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole
PubChem CID157278900
Molecular FormulaC48H83N15
Molecular Weight870.30 g/mol
Exact Mass869.70
IUPAC Name5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ccc[nH]1.CC(C)n1cccn1.CC(C)n1cnnc1.CC(C)n1nccn1.Cc1cnn(C)c1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.Cn1ccc(C(C)(C)C)n1
InChIInChI=1S/C9H16N2.2C8H14N2.C7H11N.C6H10N2.2C5H9N3/c1-7-6-10-11(5)8(7)9(2,3)4;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-5-6-10(4)9-7;1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)8-3-6-7-4-8;1-5(2)8-6-3-4-7-8/h6H,1-5H3;2*5-6H,1-4H3;3-6,8H,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyAZKVJRDCQIIPPU-UHFFFAOYSA-N
XLogP10.78
TPSA148.49 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.30
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Related Compounds

1-(1,3-Difluoropropan-2-yl)-5-propan-2-ylpyrazole;1-(3,3-difluoropropyl)-5-methyl-4-propan-2-ylpyrazole;1,5-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)pyrazole;1-ethyl-5-methyl-4-propan-2-ylpyrazole;1-(1-fluoroethyl)-5-propan-2-ylpyrazole;3-methyl-1,5-di(propan-2-yl)pyrazole;1-methyl-2-propan-2-ylpyrrole;5-methyl-4-propan-2-yl-1-(3,3,3-trifluoropropyl)pyrazole;tris(4-propan-2-yl-1-propylpyrazole);3-propan-2-yl-1-(3,3,3-trifluoropropyl)pyrrole
CID 168396494
Dichloromethane;1-ethyl-3-methylimidazol-3-ium;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride
CID 139195112
1-Butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride
CID 139195113
(17Z)-14,20-diethyl-15,19-dimethyl-11,23,27,28,30-pentaza-1,8-diazoniahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3,5,8(29),9,13,15,17,19,21(27),24-undecaene
CID 20816104
2-[2-(1H-pyrrol-2-yl)-8-(1,2,4-triazol-4-yl)nonan-5-yl]triazole
CID 126723939
3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine
CID 130243691
5,10,15,20-Tetrakis(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135988609
5,10,15,20-Tetrakis(4-methyl-1,2,4-triazol-3-yl)-21,23-dihydroporphyrin
CID 136171835
5-(2-methylpyrazol-3-yl)-2-[(2S)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
CID 136196124
5-(1,3-dimethyl-1H-imidazole-1,3-diium-4-yl)-10,15,20-tris(1,3-dimethylimidazol-1-ium-4-yl)-21,23-dihydroporphyrin
CID 136204852
5-[10,20-Diheptyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin
CID 136458958
(4E,9E,15E)-5,10,15,20-tetrakis(1-ethylimidazol-2-yl)-1,20,21,23-tetrahydroporphyrin
CID 136602166

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole (CID 157278900) is 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole is CC(C)c1ccc[nH]1.CC(C)n1cccn1.CC(C)n1cnnc1.CC(C)n1nccn1.Cc1cnn(C)c1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.Cn1ccc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole?
The InChIKey is AZKVJRDCQIIPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.2C8H14N2.C7H11N.C6H10N2.2C5H9N3/c1-7-6-10-11(5)8(7)9(2,3)4;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-5-6-10(4)9-7;1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)8-3-6-7-4-8;1-5(2)8-6-3-4-7-8/h6H,1-5H3;2*5-6H,1-4H3;3-6,8H,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3.
What are the key properties of 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole?
5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole has a molecular weight of 870.30 g/mol, XLogP of 10.78, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 157278900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).