1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

C22H18ClFN4O — CID 3620138

IUPAC1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCc2ccc(F)cc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H18ClFN4O/c1-27-11-3-6-20(27)19-13-21(28(26-19)18-5-2-4-16(23)12-18)22(29)25-14-15-7-9-17(24)10-8-15/h2-13H,14H2,1H3,(H,25,29)
InChIKeyIGEIACMOINDDGH-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.60
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (PubChem CID 3620138) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
PubChem CID3620138
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCc2ccc(F)cc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H18ClFN4O/c1-27-11-3-6-20(27)19-13-21(28(26-19)18-5-2-4-16(23)12-18)22(29)25-14-15-7-9-17(24)10-8-15/h2-13H,14H2,1H3,(H,25,29)
InChIKeyIGEIACMOINDDGH-UHFFFAOYSA-N
XLogP4.60
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-methyl-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42759503
N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3413806
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 4301084
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-propan-2-ylpyrazole-5-carboxamide
CID 42758823
1-(4-fluorophenyl)-N-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 812253
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4006341
N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 5041380
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 3945294
2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7231781
1-(4-chlorophenyl)-N-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42758773
1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 3517534
1-(4-chlorophenyl)-N-(2-methoxyethyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42758788

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (CID 3620138) is 1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)NCc2ccc(F)cc2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The InChIKey is IGEIACMOINDDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-27-11-3-6-20(27)19-13-21(28(26-19)18-5-2-4-16(23)12-18)22(29)25-14-15-7-9-17(24)10-8-15/h2-13H,14H2,1H3,(H,25,29).
What are the key properties of 1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide has a molecular weight of 408.86 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 3620138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).