N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide

C21H25BrN4O — CID 56536132

IUPACN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
SMILESCc1nn(C)c(NC(=O)c2cc(C)n(C(C)C)c2C)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN4O/c1-12(2)26-13(3)11-18(15(26)5)21(27)23-20-19(14(4)24-25(20)6)16-7-9-17(22)10-8-16/h7-12H,1-6H3,(H,23,27)
InChIKeyKPWFYGBSNRDLJT-UHFFFAOYSA-N
MW429.36 g/mol
LogP5.41
Rot. Bonds4

About N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide

N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide (PubChem CID 56536132) has the molecular formula C21H25BrN4O and a molecular weight of 429.36 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
PubChem CID56536132
Molecular FormulaC21H25BrN4O
Molecular Weight429.36 g/mol
Exact Mass428.12
IUPAC NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
SMILESCc1nn(C)c(NC(=O)c2cc(C)n(C(C)C)c2C)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN4O/c1-12(2)26-13(3)11-18(15(26)5)21(27)23-20-19(14(4)24-25(20)6)16-7-9-17(22)10-8-16/h7-12H,1-6H3,(H,23,27)
InChIKeyKPWFYGBSNRDLJT-UHFFFAOYSA-N
XLogP5.41
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide (CID 56536132) is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide is Cc1nn(C)c(NC(=O)c2cc(C)n(C(C)C)c2C)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is KPWFYGBSNRDLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O/c1-12(2)26-13(3)11-18(15(26)5)21(27)23-20-19(14(4)24-25(20)6)16-7-9-17(22)10-8-16/h7-12H,1-6H3,(H,23,27).
What are the key properties of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide?
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 429.36 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 56536132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).