(4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

C21H31N5 — CID 95223955

IUPAC(4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCC1=C(CCN2CCc3[nH]cnc3[C@@H]2c2cnn(C)c2)C(C)(C)CCC1
InChIInChI=1S/C21H31N5/c1-15-6-5-9-21(2,3)17(15)7-10-26-11-8-18-19(23-14-22-18)20(26)16-12-24-25(4)13-16/h12-14,20H,5-11H2,1-4H3,(H,22,23)/t20-/m0/s1
InChIKeyIQXQDEYGKDGEJZ-FQEVSTJZSA-N
MW353.51 g/mol
LogP4.01
Rot. Bonds4

About (4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

(4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 95223955) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is (4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
PubChem CID95223955
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name(4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCC1=C(CCN2CCc3[nH]cnc3[C@@H]2c2cnn(C)c2)C(C)(C)CCC1
InChIInChI=1S/C21H31N5/c1-15-6-5-9-21(2,3)17(15)7-10-26-11-8-18-19(23-14-22-18)20(26)16-12-24-25(4)13-16/h12-14,20H,5-11H2,1-4H3,(H,22,23)/t20-/m0/s1
InChIKeyIQXQDEYGKDGEJZ-FQEVSTJZSA-N
XLogP4.01
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95219731
(4R)-5-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95201436
5-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-(1-prop-2-enylpyrazol-4-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 70721371
3-(1-methylpyrazol-4-yl)-1-[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 99928379
(4S)-5-[(7-methyl-1H-indol-3-yl)methyl]-4-thiophen-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95229839
3-methyl-5-[2-[(4R)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 124906882
(4S)-5-(2-phenylethyl)-4-(3-pyrazol-1-ylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95545462
5-[(2-ethylphenyl)methyl]-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 56720073
(4R)-4-(2-cyclohexylpyrimidin-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95559140
(4S)-5-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95190130
(4S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(2,6-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95223626
N,N,2,2-tetramethyl-3-[(4S)-4-(4-methylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-amine
CID 95199331

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The IUPAC name of (4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 95223955) is (4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.
What is the SMILES notation for (4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The canonical SMILES for (4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is CC1=C(CCN2CCc3[nH]cnc3[C@@H]2c2cnn(C)c2)C(C)(C)CCC1.
What is the InChIKey of (4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The InChIKey is IQXQDEYGKDGEJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N5/c1-15-6-5-9-21(2,3)17(15)7-10-26-11-8-18-19(23-14-22-18)20(26)16-12-24-25(4)13-16/h12-14,20H,5-11H2,1-4H3,(H,22,23)/t20-/m0/s1.
What are the key properties of (4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
(4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 353.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1-methylpyrazol-4-yl)-5-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 95223955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).