4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide

C17H11BrClN5O6 — CID 135803332

IUPAC4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1cc(Oc2cc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Br)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C17H11BrClN5O6/c1-8-4-11(2-3-13(8)19)30-12-6-9(5-10(7-12)23(26)27)20-17(25)15-14(18)16(22-21-15)24(28)29/h2-7H,1H3,(H,20,25)(H,21,22)
InChIKeyWISLANGOSSYNCH-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.00
Rot. Bonds6

About 4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803332) has the molecular formula C17H11BrClN5O6 and a molecular weight of 496.66 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803332
Molecular FormulaC17H11BrClN5O6
Molecular Weight496.66 g/mol
Exact Mass494.96
IUPAC Name4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1cc(Oc2cc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Br)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C17H11BrClN5O6/c1-8-4-11(2-3-13(8)19)30-12-6-9(5-10(7-12)23(26)27)20-17(25)15-14(18)16(22-21-15)24(28)29/h2-7H,1H3,(H,20,25)(H,21,22)
InChIKeyWISLANGOSSYNCH-UHFFFAOYSA-N
XLogP5.00
TPSA153.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 55.00
H-Bond Donors ≤ 52
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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Related Compounds

4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803330
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513624
[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea
CID 169357129
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267669
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463115
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473415
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135829909
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666
3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416312
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
CID 19440040
4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135829919

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803332) is 4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide is Cc1cc(Oc2cc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Br)cc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of 4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is WISLANGOSSYNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClN5O6/c1-8-4-11(2-3-13(8)19)30-12-6-9(5-10(7-12)23(26)27)20-17(25)15-14(18)16(22-21-15)24(28)29/h2-7H,1H3,(H,20,25)(H,21,22).
What are the key properties of 4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).