(2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile

C18H22ClN5 — CID 97001731

IUPAC(2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCc1nn(C)c(Cl)c1CN1CCN([C@H](C#N)c2ccccc2)CC1
InChIInChI=1S/C18H22ClN5/c1-14-16(18(19)22(2)21-14)13-23-8-10-24(11-9-23)17(12-20)15-6-4-3-5-7-15/h3-7,17H,8-11,13H2,1-2H3/t17-/m1/s1
InChIKeyCCBHOCYJTCUSFA-QGZVFWFLSA-N
MW343.86 g/mol
LogP2.76
Rot. Bonds4

About (2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile

(2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile (PubChem CID 97001731) has the molecular formula C18H22ClN5 and a molecular weight of 343.86 g/mol. Its IUPAC name is (2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
PubChem CID97001731
Molecular FormulaC18H22ClN5
Molecular Weight343.86 g/mol
Exact Mass343.16
IUPAC Name(2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCc1nn(C)c(Cl)c1CN1CCN([C@H](C#N)c2ccccc2)CC1
InChIInChI=1S/C18H22ClN5/c1-14-16(18(19)22(2)21-14)13-23-8-10-24(11-9-23)17(12-20)15-6-4-3-5-7-15/h3-7,17H,8-11,13H2,1-2H3/t17-/m1/s1
InChIKeyCCBHOCYJTCUSFA-QGZVFWFLSA-N
XLogP2.76
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of (2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile (CID 97001731) is (2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile is Cc1nn(C)c(Cl)c1CN1CCN([C@H](C#N)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is CCBHOCYJTCUSFA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22ClN5/c1-14-16(18(19)22(2)21-14)13-23-8-10-24(11-9-23)17(12-20)15-6-4-3-5-7-15/h3-7,17H,8-11,13H2,1-2H3/t17-/m1/s1.
What are the key properties of (2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile?
(2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 343.86 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 97001731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).