N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

C22H24Cl2N4O — CID 45482290

IUPACN-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIInChI=1S/C22H24Cl2N4O/c1-15-20(21(29)25-16-8-4-2-3-5-9-16)26-28(22(15)27-12-6-7-13-27)17-10-11-18(23)19(24)14-17/h6-7,10-14,16H,2-5,8-9H2,1H3,(H,25,29)
InChIKeyNMLIJLQSNMCBDN-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.73
Rot. Bonds4

About N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 45482290) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID45482290
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC NameN-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIInChI=1S/C22H24Cl2N4O/c1-15-20(21(29)25-16-8-4-2-3-5-9-16)26-28(22(15)27-12-6-7-13-27)17-10-11-18(23)19(24)14-17/h6-7,10-14,16H,2-5,8-9H2,1H3,(H,25,29)
InChIKeyNMLIJLQSNMCBDN-UHFFFAOYSA-N
XLogP5.73
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 45482290) is N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1.
What is the InChIKey of N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is NMLIJLQSNMCBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c1-15-20(21(29)25-16-8-4-2-3-5-9-16)26-28(22(15)27-12-6-7-13-27)17-10-11-18(23)19(24)14-17/h6-7,10-14,16H,2-5,8-9H2,1H3,(H,25,29).
What are the key properties of N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 45482290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).