[1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine

C21H29N7 — CID 31075020

IUPAC[1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine
SMILESCc1cc(C)n(-c2cccc(CN3CCC[C@H](Cn4cc(CN)nn4)C3)c2)n1
InChIInChI=1S/C21H29N7/c1-16-9-17(2)28(24-16)21-7-3-5-18(10-21)12-26-8-4-6-19(13-26)14-27-15-20(11-22)23-25-27/h3,5,7,9-10,15,19H,4,6,8,11-14,22H2,1-2H3/t19-/m0/s1
InChIKeyFNAPORMFLOPYMA-IBGZPJMESA-N
MW379.51 g/mol
LogP2.45
Rot. Bonds6

About [1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine

[1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine (PubChem CID 31075020) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is [1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine
PubChem CID31075020
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC Name[1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine
SMILESCc1cc(C)n(-c2cccc(CN3CCC[C@H](Cn4cc(CN)nn4)C3)c2)n1
InChIInChI=1S/C21H29N7/c1-16-9-17(2)28(24-16)21-7-3-5-18(10-21)12-26-8-4-6-19(13-26)14-27-15-20(11-22)23-25-27/h3,5,7,9-10,15,19H,4,6,8,11-14,22H2,1-2H3/t19-/m0/s1
InChIKeyFNAPORMFLOPYMA-IBGZPJMESA-N
XLogP2.45
TPSA77.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3R)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]-N-(2-fluorophenyl)propanamide
CID 42195090
[1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine
CID 45227302
[1-[[1-[[2-(furan-2-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine
CID 45234763
[1-[[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine
CID 45243962
[1-[[1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 45209928
(3S)-1-[(4-fluorophenyl)methyl]-3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidine
CID 31135460
(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341638
[1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154889604
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 31107020
[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone
CID 45192228
[1-[[(3R)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 28906323
[1-[[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 28737834

Frequently Asked Questions

What is the IUPAC name of [1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine (CID 31075020) is [1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine is Cc1cc(C)n(-c2cccc(CN3CCC[C@H](Cn4cc(CN)nn4)C3)c2)n1.
What is the InChIKey of [1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is FNAPORMFLOPYMA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N7/c1-16-9-17(2)28(24-16)21-7-3-5-18(10-21)12-26-8-4-6-19(13-26)14-27-15-20(11-22)23-25-27/h3,5,7,9-10,15,19H,4,6,8,11-14,22H2,1-2H3/t19-/m0/s1.
What are the key properties of [1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine?
[1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 379.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3S)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 31075020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).