1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

C23H21ClN6O4 — CID 19276749

IUPAC1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C23H21ClN6O4/c1-15-19(16(2)29(26-15)17-6-4-3-5-7-17)13-25-23(31)21-10-11-28(27-21)14-34-22-9-8-18(30(32)33)12-20(22)24/h3-12H,13-14H2,1-2H3,(H,25,31)
InChIKeyALURTEXENVAJBU-UHFFFAOYSA-N
MW480.91 g/mol
LogP4.21
Rot. Bonds8

About 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19276749) has the molecular formula C23H21ClN6O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
PubChem CID19276749
Molecular FormulaC23H21ClN6O4
Molecular Weight480.91 g/mol
Exact Mass480.13
IUPAC Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C23H21ClN6O4/c1-15-19(16(2)29(26-15)17-6-4-3-5-7-17)13-25-23(31)21-10-11-28(27-21)14-34-22-9-8-18(30(32)33)12-20(22)24/h3-12H,13-14H2,1-2H3,(H,25,31)
InChIKeyALURTEXENVAJBU-UHFFFAOYSA-N
XLogP4.21
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-bromo-4-chlorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19274397
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277385
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278862
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19459474
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272653
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
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (CID 19276749) is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is ALURTEXENVAJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4/c1-15-19(16(2)29(26-15)17-6-4-3-5-7-17)13-25-23(31)21-10-11-28(27-21)14-34-22-9-8-18(30(32)33)12-20(22)24/h3-12H,13-14H2,1-2H3,(H,25,31).
What are the key properties of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 480.91 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).