N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide

C12H8Cl2N4O — CID 122135194

IUPACN-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESN#CC(NC(=O)c1cn[nH]c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2N4O/c13-9-2-1-7(3-10(9)14)11(4-15)18-12(19)8-5-16-17-6-8/h1-3,5-6,11H,(H,16,17)(H,18,19)
InChIKeyGZXRZKCQBHQIRO-UHFFFAOYSA-N
MW295.13 g/mol
LogP2.71
Rot. Bonds3

About N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide

N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide (PubChem CID 122135194) has the molecular formula C12H8Cl2N4O and a molecular weight of 295.13 g/mol. Its IUPAC name is N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide
PubChem CID122135194
Molecular FormulaC12H8Cl2N4O
Molecular Weight295.13 g/mol
Exact Mass294.01
IUPAC NameN-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESN#CC(NC(=O)c1cn[nH]c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2N4O/c13-9-2-1-7(3-10(9)14)11(4-15)18-12(19)8-5-16-17-6-8/h1-3,5-6,11H,(H,16,17)(H,18,19)
InChIKeyGZXRZKCQBHQIRO-UHFFFAOYSA-N
XLogP2.71
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide
CID 95238359
3-N-[cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide
CID 56785415
N-[(1S)-1-cyanopropyl]-1H-pyrazole-4-carboxamide
CID 130661028
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008
N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 20785130
2,6-dichloro-N-[cyano(phenyl)methyl]pyridine-4-carboxamide
CID 103605980
1-(3,4-dichlorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
CID 103905228
N-(2,5-dichlorophenyl)-1H-pyrazole-4-carboxamide
CID 43582385
N-[1-(2-chlorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 60786137
2-(cyclopentylamino)-2-(3,4-dichlorophenyl)acetonitrile
CID 54894364
2-chloro-N-[(R)-(4-chlorophenyl)-cyanomethyl]benzamide
CID 685432
N-[cyano-(4-fluorophenyl)methyl]benzamide
CID 78631246

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide (CID 122135194) is N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide is N#CC(NC(=O)c1cn[nH]c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is GZXRZKCQBHQIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4O/c13-9-2-1-7(3-10(9)14)11(4-15)18-12(19)8-5-16-17-6-8/h1-3,5-6,11H,(H,16,17)(H,18,19).
What are the key properties of N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide?
N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 295.13 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 122135194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).