N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

C15H11Cl3N6O4 — CID 19511121

IUPACN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl3N6O4/c1-28-15-12(24(26)27)11(20-21-15)14(25)19-13-10(18)6-23(22-13)5-7-8(16)3-2-4-9(7)17/h2-4,6H,5H2,1H3,(H,20,21)(H,19,22,25)
InChIKeyQWKYXHYMDMBYEB-UHFFFAOYSA-N
MW445.65 g/mol
LogP3.78
Rot. Bonds6

About N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19511121) has the molecular formula C15H11Cl3N6O4 and a molecular weight of 445.65 g/mol. Its IUPAC name is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19511121
Molecular FormulaC15H11Cl3N6O4
Molecular Weight445.65 g/mol
Exact Mass443.99
IUPAC NameN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl3N6O4/c1-28-15-12(24(26)27)11(20-21-15)14(25)19-13-10(18)6-23(22-13)5-7-8(16)3-2-4-9(7)17/h2-4,6H,5H2,1H3,(H,20,21)(H,19,22,25)
InChIKeyQWKYXHYMDMBYEB-UHFFFAOYSA-N
XLogP3.78
TPSA127.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 53.78
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

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511047
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511037
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511020
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511180
3-methoxy-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19511042
3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19511058
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513117
3-methoxy-N-(3-methoxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19510934
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19396657
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555640
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539237
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19401650

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (CID 19511121) is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is COc1n[nH]c(C(=O)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is QWKYXHYMDMBYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N6O4/c1-28-15-12(24(26)27)11(20-21-15)14(25)19-13-10(18)6-23(22-13)5-7-8(16)3-2-4-9(7)17/h2-4,6H,5H2,1H3,(H,20,21)(H,19,22,25).
What are the key properties of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 445.65 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19511121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).