N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide

C15H18ClN3O2 — CID 35529635

IUPACN-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C15H18ClN3O2/c1-15(2,3)17-14(20)12-8-9-19(18-12)10-21-13-7-5-4-6-11(13)16/h4-9H,10H2,1-3H3,(H,17,20)
InChIKeyNKZCKBUYWLYUQG-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.10
Rot. Bonds4

About N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide

N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 35529635) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID35529635
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC NameN-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C15H18ClN3O2/c1-15(2,3)17-14(20)12-8-9-19(18-12)10-21-13-7-5-4-6-11(13)16/h4-9H,10H2,1-3H3,(H,17,20)
InChIKeyNKZCKBUYWLYUQG-UHFFFAOYSA-N
XLogP3.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 892441
N-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 903366
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrazole-3-carboxamide
CID 891955
N-(4-chloro-2,5-dimethoxyphenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 903295
N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-methylpyrazole-3-carboxamide
CID 47084046
1-[(2-Chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 4773972
1-[(2-Fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 4774030
3-(2-Chlorophenylcarbamoyl)-1H-pyrazole-1-carboxylic acid 4-chlorophenyl ester
CID 69633023
methyl 1-[(2-chlorophenoxy)methyl]-1H-pyrazole-3-carboxylate
CID 671228
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
CID 4775217
{1-[(4-chlorophenoxy)methyl]-1H-pyrazol-5-yl}(thiomorpholin-4-yl)methanone
CID 4776307
{1-[(4-chlorophenoxy)methyl]-1H-pyrazol-5-yl}(morpholin-4-yl)methanone
CID 4776382

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide (CID 35529635) is N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide is CC(C)(C)NC(=O)c1ccn(COc2ccccc2Cl)n1.
What is the InChIKey of N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is NKZCKBUYWLYUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-15(2,3)17-14(20)12-8-9-19(18-12)10-21-13-7-5-4-6-11(13)16/h4-9H,10H2,1-3H3,(H,17,20).
What are the key properties of N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide?
N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 307.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 35529635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).