N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide

C14H16ClN3O — CID 114293235

IUPACN-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1cccc(CCl)c1
InChIInChI=1S/C14H16ClN3O/c1-9-13(10(2)18(3)17-9)14(19)16-12-6-4-5-11(7-12)8-15/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyWNHRLDINUQNYNN-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.03
Rot. Bonds3

About N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 114293235) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID114293235
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC NameN-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1cccc(CCl)c1
InChIInChI=1S/C14H16ClN3O/c1-9-13(10(2)18(3)17-9)14(19)16-12-6-4-5-11(7-12)8-15/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyWNHRLDINUQNYNN-UHFFFAOYSA-N
XLogP3.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 65345706
N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114293272
1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 87026220
N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742889
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742269
N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 114293190
N-(4-ethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281528
2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 103791455
1,3,5-trimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 17434709
N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 82884303
N-(3,4-dimethoxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 36763541

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 114293235) is N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)Nc1cccc(CCl)c1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is WNHRLDINUQNYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9-13(10(2)18(3)17-9)14(19)16-12-6-4-5-11(7-12)8-15/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 277.76 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114293235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).