N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide

C11H10ClN3O — CID 114293227

IUPACN-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cccc(CCl)c1)c1ccn[nH]1
InChIInChI=1S/C11H10ClN3O/c12-7-8-2-1-3-9(6-8)14-11(16)10-4-5-13-15-10/h1-6H,7H2,(H,13,15)(H,14,16)
InChIKeyQGTUWNFTTVOOAJ-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.40
Rot. Bonds3

About N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide

N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 114293227) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID114293227
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC NameN-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cccc(CCl)c1)c1ccn[nH]1
InChIInChI=1S/C11H10ClN3O/c12-7-8-2-1-3-9(6-8)14-11(16)10-4-5-13-15-10/h1-6H,7H2,(H,13,15)(H,14,16)
InChIKeyQGTUWNFTTVOOAJ-UHFFFAOYSA-N
XLogP2.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-1H-pyrazole-5-carboxamide
CID 680935
4-bromo-N-[3-(chloromethyl)phenyl]benzamide
CID 113270932
3,4-dichloro-N-[3-(chloromethyl)phenyl]benzamide
CID 114293273
N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 107233397
N-[3-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-1H-pyrazole-5-carboxamide
CID 75370264
N-(3-acetylphenyl)-3-(chloromethyl)benzamide
CID 43346840
N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 76983796
4-bromo-N-[3-(chloromethyl)phenyl]-2,6-difluorobenzamide
CID 114293310
N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide
CID 114293242
N-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 63078720
N-(4-carbamoylphenyl)-1H-pyrazole-5-carboxamide
CID 19614759
N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 114293190

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide (CID 114293227) is N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide is O=C(Nc1cccc(CCl)c1)c1ccn[nH]1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is QGTUWNFTTVOOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c12-7-8-2-1-3-9(6-8)14-11(16)10-4-5-13-15-10/h1-6H,7H2,(H,13,15)(H,14,16).
What are the key properties of N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide?
N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 235.67 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 114293227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).