(2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile

C16H17N5 — CID 40975351

IUPAC(2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
SMILESCc1nn(C)cc1[C@@H](C#N)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C16H17N5/c1-12-14(11-20(2)18-12)16(10-17)21-9-8-15(19-21)13-6-4-3-5-7-13/h3-7,11,16H,8-9H2,1-2H3/t16-/m1/s1
InChIKeyNFJQUYZTBLCZJZ-MRXNPFEDSA-N
MW279.35 g/mol
LogP2.40
Rot. Bonds3

About (2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile

(2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile (PubChem CID 40975351) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
PubChem CID40975351
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
SMILESCc1nn(C)cc1[C@@H](C#N)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C16H17N5/c1-12-14(11-20(2)18-12)16(10-17)21-9-8-15(19-21)13-6-4-3-5-7-13/h3-7,11,16H,8-9H2,1-2H3/t16-/m1/s1
InChIKeyNFJQUYZTBLCZJZ-MRXNPFEDSA-N
XLogP2.40
TPSA57.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The IUPAC name of (2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile (CID 40975351) is (2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The canonical SMILES for (2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile is Cc1nn(C)cc1[C@@H](C#N)N1CCC(c2ccccc2)=N1.
What is the InChIKey of (2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
The InChIKey is NFJQUYZTBLCZJZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17N5/c1-12-14(11-20(2)18-12)16(10-17)21-9-8-15(19-21)13-6-4-3-5-7-13/h3-7,11,16H,8-9H2,1-2H3/t16-/m1/s1.
What are the key properties of (2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile?
(2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile has a molecular weight of 279.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile is sourced from PubChem (CID 40975351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).