N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

C20H22N4O4 — CID 7236937

IUPACN-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)C(C)C)n(-c3cccc([N+](=O)[O-])c3)n2)o1
InChIInChI=1S/C20H22N4O4/c1-12(2)14(4)21-20(25)18-11-17(19-9-8-13(3)28-19)22-23(18)15-6-5-7-16(10-15)24(26)27/h5-12,14H,1-4H3,(H,21,25)/t14-/m1/s1
InChIKeyBGDUOZADFQAXJW-CQSZACIVSA-N
MW382.42 g/mol
LogP4.12
Rot. Bonds6

About N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 7236937) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID7236937
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)C(C)C)n(-c3cccc([N+](=O)[O-])c3)n2)o1
InChIInChI=1S/C20H22N4O4/c1-12(2)14(4)21-20(25)18-11-17(19-9-8-13(3)28-19)22-23(18)15-6-5-7-16(10-15)24(26)27/h5-12,14H,1-4H3,(H,21,25)/t14-/m1/s1
InChIKeyBGDUOZADFQAXJW-CQSZACIVSA-N
XLogP4.12
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.12
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,N-diethyl-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4234199
N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 7397683
[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3907303
N-[(2S)-butan-2-yl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-5-carboxamide
CID 812311
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propan-2-ylpyrazole-5-carboxamide
CID 3453937
N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3315348
[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4234200
N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7417753
N-(3-methylbutan-2-yl)-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide
CID 3975682
3-(5-methylfuran-2-yl)-1-phenyl-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
CID 4654374
3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3541838
diethyl-[(4R)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazole-5-carbonyl]amino]pentyl]azanium
CID 7373893

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (CID 7236937) is N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)C(C)C)n(-c3cccc([N+](=O)[O-])c3)n2)o1.
What is the InChIKey of N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is BGDUOZADFQAXJW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-12(2)14(4)21-20(25)18-11-17(19-9-8-13(3)28-19)22-23(18)15-6-5-7-16(10-15)24(26)27/h5-12,14H,1-4H3,(H,21,25)/t14-/m1/s1.
What are the key properties of N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 7236937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).