N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

C22H18ClN7O5 — CID 19272676

IUPACN-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(NC(=O)c3ccn(COc4ccc([N+](=O)[O-])cc4Cl)n3)cc2)n1
InChIInChI=1S/C22H18ClN7O5/c1-28-10-8-18(26-28)21(31)24-14-2-4-15(5-3-14)25-22(32)19-9-11-29(27-19)13-35-20-7-6-16(30(33)34)12-17(20)23/h2-12H,13H2,1H3,(H,24,31)(H,25,32)
InChIKeyVBMQFUWQAHEVEY-UHFFFAOYSA-N
MW495.88 g/mol
LogP3.72
Rot. Bonds8

About N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19272676) has the molecular formula C22H18ClN7O5 and a molecular weight of 495.88 g/mol. Its IUPAC name is N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID19272676
Molecular FormulaC22H18ClN7O5
Molecular Weight495.88 g/mol
Exact Mass495.11
IUPAC NameN-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(NC(=O)c3ccn(COc4ccc([N+](=O)[O-])cc4Cl)n3)cc2)n1
InChIInChI=1S/C22H18ClN7O5/c1-28-10-8-18(26-28)21(31)24-14-2-4-15(5-3-14)25-22(32)19-9-11-29(27-19)13-35-20-7-6-16(30(33)34)12-17(20)23/h2-12H,13H2,1H3,(H,24,31)(H,25,32)
InChIKeyVBMQFUWQAHEVEY-UHFFFAOYSA-N
XLogP3.72
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.88
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19276826
1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19271313
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748
N-[4-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19277888
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19276879
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276862
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (CID 19272676) is N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(NC(=O)c3ccn(COc4ccc([N+](=O)[O-])cc4Cl)n3)cc2)n1.
What is the InChIKey of N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is VBMQFUWQAHEVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O5/c1-28-10-8-18(26-28)21(31)24-14-2-4-15(5-3-14)25-22(32)19-9-11-29(27-19)13-35-20-7-6-16(30(33)34)12-17(20)23/h2-12H,13H2,1H3,(H,24,31)(H,25,32).
What are the key properties of N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 495.88 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19272676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).