N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

C23H26Cl2N4O — CID 44517704

IUPACN-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)C2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIInChI=1S/C23H26Cl2N4O/c1-15-21(22(30)26-16(2)17-8-4-3-5-9-17)27-29(23(15)28-12-6-7-13-28)18-10-11-19(24)20(25)14-18/h6-7,10-14,16-17H,3-5,8-9H2,1-2H3,(H,26,30)/t16-/m0/s1
InChIKeyOIATXZGHHMKXBZ-INIZCTEOSA-N
MW445.39 g/mol
LogP5.98
Rot. Bonds5

About N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 44517704) has the molecular formula C23H26Cl2N4O and a molecular weight of 445.39 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID44517704
Molecular FormulaC23H26Cl2N4O
Molecular Weight445.39 g/mol
Exact Mass444.15
IUPAC NameN-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)C2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIInChI=1S/C23H26Cl2N4O/c1-15-21(22(30)26-16(2)17-8-4-3-5-9-17)27-29(23(15)28-12-6-7-13-28)18-10-11-19(24)20(25)14-18/h6-7,10-14,16-17H,3-5,8-9H2,1-2H3,(H,26,30)/t16-/m0/s1
InChIKeyOIATXZGHHMKXBZ-INIZCTEOSA-N
XLogP5.98
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 44517704) is N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)N[C@@H](C)C2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is OIATXZGHHMKXBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26Cl2N4O/c1-15-21(22(30)26-16(2)17-8-4-3-5-9-17)27-29(23(15)28-12-6-7-13-28)18-10-11-19(24)20(25)14-18/h6-7,10-14,16-17H,3-5,8-9H2,1-2H3,(H,26,30)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 445.39 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 44517704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).