4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole

C18H22N6 — CID 95609652

IUPAC4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole
SMILESCc1cnn(C[C@@H]2CCCN2Cc2cn(-c3ccccc3)nn2)c1
InChIInChI=1S/C18H22N6/c1-15-10-19-23(11-15)14-18-8-5-9-22(18)12-16-13-24(21-20-16)17-6-3-2-4-7-17/h2-4,6-7,10-11,13,18H,5,8-9,12,14H2,1H3/t18-/m0/s1
InChIKeyJAADMQDSQSDLPF-SFHVURJKSA-N
MW322.42 g/mol
LogP2.44
Rot. Bonds5

About 4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole

4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole (PubChem CID 95609652) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole
PubChem CID95609652
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole
SMILESCc1cnn(C[C@@H]2CCCN2Cc2cn(-c3ccccc3)nn2)c1
InChIInChI=1S/C18H22N6/c1-15-10-19-23(11-15)14-18-8-5-9-22(18)12-16-13-24(21-20-16)17-6-3-2-4-7-17/h2-4,6-7,10-11,13,18H,5,8-9,12,14H2,1H3/t18-/m0/s1
InChIKeyJAADMQDSQSDLPF-SFHVURJKSA-N
XLogP2.44
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole
CID 95609459
2-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 56780480
[(2S)-1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]methanamine
CID 95719321
2-methyl-3-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]quinoxaline
CID 95611660
1-benzyl-2-[[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]imidazole
CID 95609576
3-[[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 95345376
(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylmethoxypropan-2-ol
CID 100842291
7-methyl-2-[[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95354290
1-butyl-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]tetrazole
CID 95353791
2-(1-methylpyrazol-4-yl)-4-[[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 56780516
(2R)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine
CID 95750526
(2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine
CID 95750525

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole?
The IUPAC name of 4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole (CID 95609652) is 4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole.
What is the SMILES notation for 4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole?
The canonical SMILES for 4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole is Cc1cnn(C[C@@H]2CCCN2Cc2cn(-c3ccccc3)nn2)c1.
What is the InChIKey of 4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole?
The InChIKey is JAADMQDSQSDLPF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N6/c1-15-10-19-23(11-15)14-18-8-5-9-22(18)12-16-13-24(21-20-16)17-6-3-2-4-7-17/h2-4,6-7,10-11,13,18H,5,8-9,12,14H2,1H3/t18-/m0/s1.
What are the key properties of 4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole?
4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole has a molecular weight of 322.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltriazole is sourced from PubChem (CID 95609652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).