3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

C21H22ClN3O2 — CID 86901301

IUPAC3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
SMILESCC(C)Oc1cccc(CNC(=O)c2cn(C)nc2-c2ccccc2Cl)c1
InChIInChI=1S/C21H22ClN3O2/c1-14(2)27-16-8-6-7-15(11-16)12-23-21(26)18-13-25(3)24-20(18)17-9-4-5-10-19(17)22/h4-11,13-14H,12H2,1-3H3,(H,23,26)
InChIKeyPLLUKNMJLJBFEW-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.46
Rot. Bonds6

About 3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 86901301) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
PubChem CID86901301
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
SMILESCC(C)Oc1cccc(CNC(=O)c2cn(C)nc2-c2ccccc2Cl)c1
InChIInChI=1S/C21H22ClN3O2/c1-14(2)27-16-8-6-7-15(11-16)12-23-21(26)18-13-25(3)24-20(18)17-9-4-5-10-19(17)22/h4-11,13-14H,12H2,1-3H3,(H,23,26)
InChIKeyPLLUKNMJLJBFEW-UHFFFAOYSA-N
XLogP4.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 98912864
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CID 43910398
3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-1-methylpyrazole-4-carboxamide
CID 56790848
N-(2-amino-1-cyclopropylethyl)-3-(2-chlorophenyl)-1-methylpyrazole-4-carboxamide
CID 119617801
3-methoxy-N-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1-methylpyrazole-4-carboxamide
CID 121091966
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(3-propan-2-yloxyphenyl)methyl]benzamide
CID 53282284
1-(benzenesulfonyl)-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 94108023
3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
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(1S)-1-(2-chlorophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 81375061
4-bromo-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 86897012
(2S)-2-(4-chloro-3-methylphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 99132987
N-(2-amino-1-cyclohexylethyl)-3-(2-chlorophenyl)-1-methylpyrazole-4-carboxamide
CID 119592127

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide (CID 86901301) is 3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide is CC(C)Oc1cccc(CNC(=O)c2cn(C)nc2-c2ccccc2Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is PLLUKNMJLJBFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14(2)27-16-8-6-7-15(11-16)12-23-21(26)18-13-25(3)24-20(18)17-9-4-5-10-19(17)22/h4-11,13-14H,12H2,1-3H3,(H,23,26).
What are the key properties of 3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide?
3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86901301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).