N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

C22H18Cl2N4O — CID 3413806

IUPACN-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCc2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H18Cl2N4O/c1-27-11-5-8-20(27)19-13-21(22(29)25-14-15-6-3-2-4-7-15)28(26-19)16-9-10-17(23)18(24)12-16/h2-13H,14H2,1H3,(H,25,29)
InChIKeyMVQKSPVCXRMKCM-UHFFFAOYSA-N
MW425.32 g/mol
LogP5.11
Rot. Bonds5

About N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (PubChem CID 3413806) has the molecular formula C22H18Cl2N4O and a molecular weight of 425.32 g/mol. Its IUPAC name is N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
PubChem CID3413806
Molecular FormulaC22H18Cl2N4O
Molecular Weight425.32 g/mol
Exact Mass424.09
IUPAC NameN-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCc2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H18Cl2N4O/c1-27-11-5-8-20(27)19-13-21(22(29)25-14-15-6-3-2-4-7-15)28(26-19)16-9-10-17(23)18(24)12-16/h2-13H,14H2,1H3,(H,25,29)
InChIKeyMVQKSPVCXRMKCM-UHFFFAOYSA-N
XLogP5.11
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 5041380
1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 3517534
N-benzhydryl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3429186
1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3620138
N-butan-2-yl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3314854
1-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3663891
1-(3,4-dichlorophenyl)-N-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4271520
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4006341
1-(4-chlorophenyl)-N-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42758773
1-(4-chlorophenyl)-N-(2-methoxyethyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42758788
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 4301084
N-[(4-fluorophenyl)methyl]-1-methyl-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42759503

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (CID 3413806) is N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)NCc2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The InChIKey is MVQKSPVCXRMKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O/c1-27-11-5-8-20(27)19-13-21(22(29)25-14-15-6-3-2-4-7-15)28(26-19)16-9-10-17(23)18(24)12-16/h2-13H,14H2,1H3,(H,25,29).
What are the key properties of N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide has a molecular weight of 425.32 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 3413806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).