(4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate

C36H48N6O7 — CID 158955718

IUPAC(4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate
SMILESCC(C)(C)c1ccc(CN)cc1.COC(=O)c1cc(C(=O)NCc2ccc(C(C)(C)C)cc2)n(C)n1.COC(=O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C18H23N3O3.C11H17N.C7H8N2O4/c1-18(2,3)13-8-6-12(7-9-13)11-19-16(22)15-10-14(17(23)24-5)20-21(15)4;1-11(2,3)10-6-4-9(8-12)5-7-10;1-9-5(6(10)11)3-4(8-9)7(12)13-2/h6-10H,11H2,1-5H3,(H,19,22);4-7H,8,12H2,1-3H3;3H,1-2H3,(H,10,11)
InChIKeyJLZBYAMCEYBHAH-UHFFFAOYSA-N
MW676.82 g/mol
LogP4.78
Rot. Bonds7

About (4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate

(4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate (PubChem CID 158955718) has the molecular formula C36H48N6O7 and a molecular weight of 676.82 g/mol. Its IUPAC name is (4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate
PubChem CID158955718
Molecular FormulaC36H48N6O7
Molecular Weight676.82 g/mol
Exact Mass676.36
IUPAC Name(4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate
SMILESCC(C)(C)c1ccc(CN)cc1.COC(=O)c1cc(C(=O)NCc2ccc(C(C)(C)C)cc2)n(C)n1.COC(=O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C18H23N3O3.C11H17N.C7H8N2O4/c1-18(2,3)13-8-6-12(7-9-13)11-19-16(22)15-10-14(17(23)24-5)20-21(15)4;1-11(2,3)10-6-4-9(8-12)5-7-10;1-9-5(6(10)11)3-4(8-9)7(12)13-2/h6-10H,11H2,1-5H3,(H,19,22);4-7H,8,12H2,1-3H3;3H,1-2H3,(H,10,11)
InChIKeyJLZBYAMCEYBHAH-UHFFFAOYSA-N
XLogP4.78
TPSA180.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 4777142
3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19579262
4-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]benzoic acid
CID 66121497
5-(4-tert-butylphenyl)-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 46105017
N-[[3-(aminomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120501
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320563
3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008422
(4-tert-butylphenyl)methanamine;oxalic acid
CID 146079454
N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121907
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide
CID 81090225
1-methyl-3-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 70742885

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate (CID 158955718) is (4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate is CC(C)(C)c1ccc(CN)cc1.COC(=O)c1cc(C(=O)NCc2ccc(C(C)(C)C)cc2)n(C)n1.COC(=O)c1cc(C(=O)O)n(C)n1.
What is the InChIKey of (4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is JLZBYAMCEYBHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.C11H17N.C7H8N2O4/c1-18(2,3)13-8-6-12(7-9-13)11-19-16(22)15-10-14(17(23)24-5)20-21(15)4;1-11(2,3)10-6-4-9(8-12)5-7-10;1-9-5(6(10)11)3-4(8-9)7(12)13-2/h6-10H,11H2,1-5H3,(H,19,22);4-7H,8,12H2,1-3H3;3H,1-2H3,(H,10,11).
What are the key properties of (4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate?
(4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 676.82 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 158955718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).