1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide

C18H19ClN6O4 — CID 19282657

IUPAC1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
SMILESCc1nn(CCNC(=O)c2ccn(COc3cccc(Cl)c3)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN6O4/c1-12-17(25(27)28)13(2)24(21-12)9-7-20-18(26)16-6-8-23(22-16)11-29-15-5-3-4-14(19)10-15/h3-6,8,10H,7,9,11H2,1-2H3,(H,20,26)
InChIKeyIDBYPPAWCPEHLJ-UHFFFAOYSA-N
MW418.84 g/mol
LogP2.72
Rot. Bonds8

About 1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide

1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 19282657) has the molecular formula C18H19ClN6O4 and a molecular weight of 418.84 g/mol. Its IUPAC name is 1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
PubChem CID19282657
Molecular FormulaC18H19ClN6O4
Molecular Weight418.84 g/mol
Exact Mass418.12
IUPAC Name1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
SMILESCc1nn(CCNC(=O)c2ccn(COc3cccc(Cl)c3)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN6O4/c1-12-17(25(27)28)13(2)24(21-12)9-7-20-18(26)16-6-8-23(22-16)11-29-15-5-3-4-14(19)10-15/h3-6,8,10H,7,9,11H2,1-2H3,(H,20,26)
InChIKeyIDBYPPAWCPEHLJ-UHFFFAOYSA-N
XLogP2.72
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 52.72
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-[(3-chlorophenoxy)methyl]-N-(3-methoxypropyl)pyrazole-3-carboxamide
CID 19276667
1-[(3-chlorophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19276597
1-[(3-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrazole-3-carboxamide
CID 19276564
1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282073
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
methyl 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748828
N-butyl-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265041
1-[(2,3-dichlorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19283215
(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26099907
1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19402158
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19283265
5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 19282655

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide (CID 19282657) is 1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide is Cc1nn(CCNC(=O)c2ccn(COc3cccc(Cl)c3)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is IDBYPPAWCPEHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O4/c1-12-17(25(27)28)13(2)24(21-12)9-7-20-18(26)16-6-8-23(22-16)11-29-15-5-3-4-14(19)10-15/h3-6,8,10H,7,9,11H2,1-2H3,(H,20,26).
What are the key properties of 1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide?
1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 418.84 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19282657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).