5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile

C17H11ClN4O2 — CID 110452772

IUPAC5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2cccc(Cl)c2)c1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H11ClN4O2/c18-12-2-1-3-14(6-12)22-17(11(8-19)9-20-22)21-13-4-5-15-16(7-13)24-10-23-15/h1-7,9,21H,10H2
InChIKeyWOBIXKRSFKGJBN-UHFFFAOYSA-N
MW338.75 g/mol
LogP3.87
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile

5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile (PubChem CID 110452772) has the molecular formula C17H11ClN4O2 and a molecular weight of 338.75 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile
PubChem CID110452772
Molecular FormulaC17H11ClN4O2
Molecular Weight338.75 g/mol
Exact Mass338.06
IUPAC Name5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2cccc(Cl)c2)c1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H11ClN4O2/c18-12-2-1-3-14(6-12)22-17(11(8-19)9-20-22)21-13-4-5-15-16(7-13)24-10-23-15/h1-7,9,21H,10H2
InChIKeyWOBIXKRSFKGJBN-UHFFFAOYSA-N
XLogP3.87
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[1-(3-chlorophenyl)-4-cyanopyrazol-5-yl]acetamide
CID 110459440
4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
CID 146055642
4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
CID 115367105
3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550250
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chlorophenyl)pyridine-3,5-dicarboxamide
CID 109108795
2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile
CID 21001885
N-(1,3-benzodioxol-5-yl)-7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710929
4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile
CID 50768617
2-(1,3-benzodioxol-5-ylamino)-N-(3-chlorophenyl)pyridine-4-carboxamide
CID 109177450
3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione
CID 698998
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
CID 104716240
N-(1,3-benzodioxol-5-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 71707580

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile (CID 110452772) is 5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile is N#Cc1cnn(-c2cccc(Cl)c2)c1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile?
The InChIKey is WOBIXKRSFKGJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O2/c18-12-2-1-3-14(6-12)22-17(11(8-19)9-20-22)21-13-4-5-15-16(7-13)24-10-23-15/h1-7,9,21H,10H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile?
5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile has a molecular weight of 338.75 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 110452772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).