(2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile

C18H27N5O — CID 95585619

IUPAC(2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile
SMILESCc1cnn(CC(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)c1
InChIInChI=1S/C18H27N5O/c1-15-12-20-23(13-15)14-18(24)22-9-7-21(8-10-22)17(11-19)16-5-3-2-4-6-16/h12-13,16-17H,2-10,14H2,1H3/t17-/m1/s1
InChIKeyHRZFQCHVHVNGQZ-QGZVFWFLSA-N
MW329.45 g/mol
LogP1.81
Rot. Bonds4

About (2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile

(2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile (PubChem CID 95585619) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile
PubChem CID95585619
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile
SMILESCc1cnn(CC(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)c1
InChIInChI=1S/C18H27N5O/c1-15-12-20-23(13-15)14-18(24)22-9-7-21(8-10-22)17(11-19)16-5-3-2-4-6-16/h12-13,16-17H,2-10,14H2,1H3/t17-/m1/s1
InChIKeyHRZFQCHVHVNGQZ-QGZVFWFLSA-N
XLogP1.81
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Cyclohexyl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 53572034
N-(1-cyanocyclohexyl)-N-methyl-2-[2-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 53620978
N-(2-cyanoethyl)-N-methyl-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53627184
2-[Cyclopropyl(methyl)amino]-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56780174
N,N-dimethyl-2-{(1S*,5R*)-6-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133121321
1-(4-Ethylpiperazin-1-yl)-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 56802675
2-(4-bromopyrazol-1-yl)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 72130224
N,N-dimethyl-2-[(1S,5R)-6-[3-(4-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72916773
[3-(4-Methylpyrazol-1-yl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 53563698
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone
CID 95284551
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]methanone
CID 95284553
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methanone
CID 129448717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile?
The IUPAC name of (2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile (CID 95585619) is (2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for (2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile is Cc1cnn(CC(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)c1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile?
The InChIKey is HRZFQCHVHVNGQZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N5O/c1-15-12-20-23(13-15)14-18(24)22-9-7-21(8-10-22)17(11-19)16-5-3-2-4-6-16/h12-13,16-17H,2-10,14H2,1H3/t17-/m1/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile?
(2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile has a molecular weight of 329.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 95585619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).