N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C15H12Cl2N4O — CID 122134746

IUPACN-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESN#CC(NC(=O)c1n[nH]c2c1CCC2)c1cccc(Cl)c1Cl
InChIInChI=1S/C15H12Cl2N4O/c16-10-5-1-3-8(13(10)17)12(7-18)19-15(22)14-9-4-2-6-11(9)20-21-14/h1,3,5,12H,2,4,6H2,(H,19,22)(H,20,21)
InChIKeySIGBZGMLADNCTJ-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.20
Rot. Bonds3

About N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 122134746) has the molecular formula C15H12Cl2N4O and a molecular weight of 335.19 g/mol. Its IUPAC name is N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID122134746
Molecular FormulaC15H12Cl2N4O
Molecular Weight335.19 g/mol
Exact Mass334.04
IUPAC NameN-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESN#CC(NC(=O)c1n[nH]c2c1CCC2)c1cccc(Cl)c1Cl
InChIInChI=1S/C15H12Cl2N4O/c16-10-5-1-3-8(13(10)17)12(7-18)19-15(22)14-9-4-2-6-11(9)20-21-14/h1,3,5,12H,2,4,6H2,(H,19,22)(H,20,21)
InChIKeySIGBZGMLADNCTJ-UHFFFAOYSA-N
XLogP3.20
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 122134746) is N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is N#CC(NC(=O)c1n[nH]c2c1CCC2)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is SIGBZGMLADNCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O/c16-10-5-1-3-8(13(10)17)12(7-18)19-15(22)14-9-4-2-6-11(9)20-21-14/h1,3,5,12H,2,4,6H2,(H,19,22)(H,20,21).
What are the key properties of N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 335.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 122134746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).