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

C15H12Cl2N6O4 — CID 19511180

IUPACN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H12Cl2N6O4/c1-27-15-13(23(25)26)12(20-21-15)14(24)19-9-5-18-22(7-9)6-8-2-3-10(16)11(17)4-8/h2-5,7H,6H2,1H3,(H,19,24)(H,20,21)
InChIKeyLFUFQIPOLHAWCU-UHFFFAOYSA-N
MW411.21 g/mol
LogP3.13
Rot. Bonds6

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

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19511180) has the molecular formula C15H12Cl2N6O4 and a molecular weight of 411.21 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19511180
Molecular FormulaC15H12Cl2N6O4
Molecular Weight411.21 g/mol
Exact Mass410.03
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H12Cl2N6O4/c1-27-15-13(23(25)26)12(20-21-15)14(24)19-9-5-18-22(7-9)6-8-2-3-10(16)11(17)4-8/h2-5,7H,6H2,1H3,(H,19,24)(H,20,21)
InChIKeyLFUFQIPOLHAWCU-UHFFFAOYSA-N
XLogP3.13
TPSA127.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 53.13
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

3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19511058
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511020
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511164
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511121
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19400019
3-methoxy-N-(3-methoxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19510934
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522682
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19459720
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271624
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135706854

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (CID 19511180) is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is COc1n[nH]c(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is LFUFQIPOLHAWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N6O4/c1-27-15-13(23(25)26)12(20-21-15)14(24)19-9-5-18-22(7-9)6-8-2-3-10(16)11(17)4-8/h2-5,7H,6H2,1H3,(H,19,24)(H,20,21).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 411.21 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19511180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).