5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C21H21Cl3N4O — CID 56931195

IUPAC5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl
InChIInChI=1S/C21H21Cl3N4O/c1-13-19(20(29)25-14-6-3-2-4-7-14)26-28(15-9-10-16(22)17(23)12-15)21(13)27-11-5-8-18(27)24/h5,8-12,14H,2-4,6-7H2,1H3,(H,25,29)
InChIKeyJIHHGCFQVZKHGG-UHFFFAOYSA-N
MW451.79 g/mol
LogP5.99
Rot. Bonds4

About 5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 56931195) has the molecular formula C21H21Cl3N4O and a molecular weight of 451.79 g/mol. Its IUPAC name is 5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID56931195
Molecular FormulaC21H21Cl3N4O
Molecular Weight451.79 g/mol
Exact Mass450.08
IUPAC Name5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl
InChIInChI=1S/C21H21Cl3N4O/c1-13-19(20(29)25-14-6-3-2-4-7-14)26-28(15-9-10-16(22)17(23)12-15)21(13)27-11-5-8-18(27)24/h5,8-12,14H,2-4,6-7H2,1H3,(H,25,29)
InChIKeyJIHHGCFQVZKHGG-UHFFFAOYSA-N
XLogP5.99
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 56931195) is 5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl.
What is the InChIKey of 5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is JIHHGCFQVZKHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4O/c1-13-19(20(29)25-14-6-3-2-4-7-14)26-28(15-9-10-16(22)17(23)12-15)21(13)27-11-5-8-18(27)24/h5,8-12,14H,2-4,6-7H2,1H3,(H,25,29).
What are the key properties of 5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 451.79 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropyrrol-1-yl)-N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 56931195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).