N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide

C22H24Cl2N4O — CID 56837838

IUPACN-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIInChI=1S/C22H24Cl2N4O/c1-2-17-20(21(29)25-15-8-4-3-5-9-15)26-28(22(17)27-12-6-7-13-27)16-10-11-18(23)19(24)14-16/h6-7,10-15H,2-5,8-9H2,1H3,(H,25,29)
InChIKeyTZCLFKYOYFCIEV-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.59
Rot. Bonds5

About N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide

N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 56837838) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID56837838
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC NameN-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIInChI=1S/C22H24Cl2N4O/c1-2-17-20(21(29)25-15-8-4-3-5-9-15)26-28(22(17)27-12-6-7-13-27)16-10-11-18(23)19(24)14-16/h6-7,10-15H,2-5,8-9H2,1H3,(H,25,29)
InChIKeyTZCLFKYOYFCIEV-UHFFFAOYSA-N
XLogP5.59
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 56837838) is N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide is CCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1.
What is the InChIKey of N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is TZCLFKYOYFCIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c1-2-17-20(21(29)25-15-8-4-3-5-9-15)26-28(22(17)27-12-6-7-13-27)16-10-11-18(23)19(24)14-16/h6-7,10-15H,2-5,8-9H2,1H3,(H,25,29).
What are the key properties of N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-(3,4-dichlorophenyl)-4-ethyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 56837838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).