N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide

C20H16BrN5O4 — CID 2471337

IUPACN-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16BrN5O4/c1-30-18-8-7-13(11-17(18)26(28)29)19-14(12-25(24-19)10-4-9-22)20(27)23-16-6-3-2-5-15(16)21/h2-3,5-8,11-12H,4,10H2,1H3,(H,23,27)
InChIKeySQPWVQHUJWPSGT-UHFFFAOYSA-N
MW470.28 g/mol
LogP4.40
Rot. Bonds7

About N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide

N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 2471337) has the molecular formula C20H16BrN5O4 and a molecular weight of 470.28 g/mol. Its IUPAC name is N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide
PubChem CID2471337
Molecular FormulaC20H16BrN5O4
Molecular Weight470.28 g/mol
Exact Mass469.04
IUPAC NameN-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16BrN5O4/c1-30-18-8-7-13(11-17(18)26(28)29)19-14(12-25(24-19)10-4-9-22)20(27)23-16-6-3-2-5-15(16)21/h2-3,5-8,11-12H,4,10H2,1H3,(H,23,27)
InChIKeySQPWVQHUJWPSGT-UHFFFAOYSA-N
XLogP4.40
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide (CID 2471337) is N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide is COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is SQPWVQHUJWPSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O4/c1-30-18-8-7-13(11-17(18)26(28)29)19-14(12-25(24-19)10-4-9-22)20(27)23-16-6-3-2-5-15(16)21/h2-3,5-8,11-12H,4,10H2,1H3,(H,23,27).
What are the key properties of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide?
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 470.28 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2471337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).