N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide

C18H18Cl2N4O — CID 31312075

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C18H18Cl2N4O/c1-11-14(9-21-18(25)16-8-15(19)17(20)22-16)12(2)24(23-11)10-13-6-4-3-5-7-13/h3-8,22H,9-10H2,1-2H3,(H,21,25)
InChIKeyQXKHAZRKRNWPKO-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.11
Rot. Bonds5

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide (PubChem CID 31312075) has the molecular formula C18H18Cl2N4O and a molecular weight of 377.28 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
PubChem CID31312075
Molecular FormulaC18H18Cl2N4O
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C18H18Cl2N4O/c1-11-14(9-21-18(25)16-8-15(19)17(20)22-16)12(2)24(23-11)10-13-6-4-3-5-7-13/h3-8,22H,9-10H2,1-2H3,(H,21,25)
InChIKeyQXKHAZRKRNWPKO-UHFFFAOYSA-N
XLogP4.11
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide (CID 31312075) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The InChIKey is QXKHAZRKRNWPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O/c1-11-14(9-21-18(25)16-8-15(19)17(20)22-16)12(2)24(23-11)10-13-6-4-3-5-7-13/h3-8,22H,9-10H2,1-2H3,(H,21,25).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide has a molecular weight of 377.28 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 31312075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).