N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

C15H13ClN6O4 — CID 19511020

IUPACN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2cccc(Cn3cc(Cl)cn3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN6O4/c1-26-15-13(22(24)25)12(19-20-15)14(23)18-11-4-2-3-9(5-11)7-21-8-10(16)6-17-21/h2-6,8H,7H2,1H3,(H,18,23)(H,19,20)
InChIKeyDNFNTDMTWHQLEE-UHFFFAOYSA-N
MW376.76 g/mol
LogP2.48
Rot. Bonds6

About N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19511020) has the molecular formula C15H13ClN6O4 and a molecular weight of 376.76 g/mol. Its IUPAC name is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19511020
Molecular FormulaC15H13ClN6O4
Molecular Weight376.76 g/mol
Exact Mass376.07
IUPAC NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2cccc(Cn3cc(Cl)cn3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN6O4/c1-26-15-13(22(24)25)12(19-20-15)14(23)18-11-4-2-3-9(5-11)7-21-8-10(16)6-17-21/h2-6,8H,7H2,1H3,(H,18,23)(H,19,20)
InChIKeyDNFNTDMTWHQLEE-UHFFFAOYSA-N
XLogP2.48
TPSA127.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 52.48
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-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511180
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266510
3-methoxy-N-(3-methoxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19510934
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479897
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511164
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529960
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
N-(4-chloro-2-nitrophenyl)-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19510945
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511047
4-chloro-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-3-carboxamide
CID 19263371

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (CID 19511020) is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is COc1n[nH]c(C(=O)Nc2cccc(Cn3cc(Cl)cn3)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is DNFNTDMTWHQLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O4/c1-26-15-13(22(24)25)12(19-20-15)14(23)18-11-4-2-3-9(5-11)7-21-8-10(16)6-17-21/h2-6,8H,7H2,1H3,(H,18,23)(H,19,20).
What are the key properties of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 376.76 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19511020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).