1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine

C17H27N5 — CID 56718473

IUPAC1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine
SMILESCc1cc(C)n(CC(C)NCc2n[nH]c3c2CCCCC3)n1
InChIInChI=1S/C17H27N5/c1-12-9-14(3)22(21-12)11-13(2)18-10-17-15-7-5-4-6-8-16(15)19-20-17/h9,13,18H,4-8,10-11H2,1-3H3,(H,19,20)
InChIKeyPKOPWEQGPXAZHN-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.67
Rot. Bonds5

About 1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine

1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine (PubChem CID 56718473) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine
PubChem CID56718473
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine
SMILESCc1cc(C)n(CC(C)NCc2n[nH]c3c2CCCCC3)n1
InChIInChI=1S/C17H27N5/c1-12-9-14(3)22(21-12)11-13(2)18-10-17-15-7-5-4-6-8-16(15)19-20-17/h9,13,18H,4-8,10-11H2,1-3H3,(H,19,20)
InChIKeyPKOPWEQGPXAZHN-UHFFFAOYSA-N
XLogP2.67
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propan-2-amine
CID 95201478
(2S)-2-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propane-1,2-diamine
CID 104867885
(2R)-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine
CID 95229565
(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]propan-2-amine
CID 95205420
4-[[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]methyl]benzenesulfonamide
CID 131930276
(5S)-5-tert-butyl-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 51597580
(2R)-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine
CID 95197767
3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 62447780
4-(3,5-dimethylpyrazol-1-yl)-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]benzamide
CID 91832695
4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
CID 70717359
(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine
CID 97227229
1-(3,5-dimethylpyrazol-1-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]propan-2-amine
CID 131916675

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine (CID 56718473) is 1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine is Cc1cc(C)n(CC(C)NCc2n[nH]c3c2CCCCC3)n1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine?
The InChIKey is PKOPWEQGPXAZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5/c1-12-9-14(3)22(21-12)11-13(2)18-10-17-15-7-5-4-6-8-16(15)19-20-17/h9,13,18H,4-8,10-11H2,1-3H3,(H,19,20).
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine?
1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine has a molecular weight of 301.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)propan-2-amine is sourced from PubChem (CID 56718473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).