2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile

C16H17ClN4 — CID 167955932

IUPAC2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(C)c1NC1CCc2ccc(Cl)cc21
InChIInChI=1S/C16H17ClN4/c1-10-16(11(2)21(20-10)8-7-18)19-15-6-4-12-3-5-13(17)9-14(12)15/h3,5,9,15,19H,4,6,8H2,1-2H3
InChIKeyRWXAABNSLHHVNK-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.78
Rot. Bonds3

About 2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile

2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile (PubChem CID 167955932) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile
PubChem CID167955932
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(C)c1NC1CCc2ccc(Cl)cc21
InChIInChI=1S/C16H17ClN4/c1-10-16(11(2)21(20-10)8-7-18)19-15-6-4-12-3-5-13(17)9-14(12)15/h3,5,9,15,19H,4,6,8H2,1-2H3
InChIKeyRWXAABNSLHHVNK-UHFFFAOYSA-N
XLogP3.78
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile (CID 167955932) is 2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile is Cc1nn(CC#N)c(C)c1NC1CCc2ccc(Cl)cc21.
What is the InChIKey of 2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile?
The InChIKey is RWXAABNSLHHVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-10-16(11(2)21(20-10)8-7-18)19-15-6-4-12-3-5-13(17)9-14(12)15/h3,5,9,15,19H,4,6,8H2,1-2H3.
What are the key properties of 2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile?
2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile is sourced from PubChem (CID 167955932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).