N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

C19H21N5O3 — CID 3315348

IUPACN-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2cccn2C)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O3/c1-4-13(2)20-19(25)18-12-16(17-9-6-10-22(17)3)21-23(18)14-7-5-8-15(11-14)24(26)27/h5-13H,4H2,1-3H3,(H,20,25)
InChIKeyHWZWJSCHHHVBCA-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.31
Rot. Bonds6

About N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3315348) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3315348
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC NameN-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2cccn2C)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O3/c1-4-13(2)20-19(25)18-12-16(17-9-6-10-22(17)3)21-23(18)14-7-5-8-15(11-14)24(26)27/h5-13H,4H2,1-3H3,(H,20,25)
InChIKeyHWZWJSCHHHVBCA-UHFFFAOYSA-N
XLogP3.31
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7417753
N-butan-2-yl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3314854
N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 42759024
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 7249045
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-propan-2-ylpyrazole-5-carboxamide
CID 42758823
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propan-2-ylpyrazole-5-carboxamide
CID 3453937
1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 3423793
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
CID 3934470
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 1053631
N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3943939
N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7236937
N-[(2R)-butan-2-yl]-1-(3-chlorophenyl)-3-(furan-2-yl)pyrazole-5-carboxamide
CID 771696

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (CID 3315348) is N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is CCC(C)NC(=O)c1cc(-c2cccn2C)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is HWZWJSCHHHVBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-4-13(2)20-19(25)18-12-16(17-9-6-10-22(17)3)21-23(18)14-7-5-8-15(11-14)24(26)27/h5-13H,4H2,1-3H3,(H,20,25).
What are the key properties of N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3315348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).