N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

C13H17ClN6O4 — CID 19511046

IUPACN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)NCCCn2nc(C)c(Cl)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN6O4/c1-7-9(14)8(2)19(18-7)6-4-5-15-12(21)10-11(20(22)23)13(24-3)17-16-10/h4-6H2,1-3H3,(H,15,21)(H,16,17)
InChIKeyFMGXBLRCRKTSKL-UHFFFAOYSA-N
MW356.77 g/mol
LogP1.61
Rot. Bonds7

About N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19511046) has the molecular formula C13H17ClN6O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19511046
Molecular FormulaC13H17ClN6O4
Molecular Weight356.77 g/mol
Exact Mass356.10
IUPAC NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)NCCCn2nc(C)c(Cl)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN6O4/c1-7-9(14)8(2)19(18-7)6-4-5-15-12(21)10-11(20(22)23)13(24-3)17-16-10/h4-6H2,1-3H3,(H,15,21)(H,16,17)
InChIKeyFMGXBLRCRKTSKL-UHFFFAOYSA-N
XLogP1.61
TPSA127.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803657
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266535
3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide
CID 19510916
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803366
3-methoxy-4-nitro-N-(3-propan-2-yloxypropyl)-1H-pyrazole-5-carboxamide
CID 19511156
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515769
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511054
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557958
4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19295602
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266245
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529126
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea
CID 4768528

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (CID 19511046) is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is COc1n[nH]c(C(=O)NCCCn2nc(C)c(Cl)c2C)c1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is FMGXBLRCRKTSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O4/c1-7-9(14)8(2)19(18-7)6-4-5-15-12(21)10-11(20(22)23)13(24-3)17-16-10/h4-6H2,1-3H3,(H,15,21)(H,16,17).
What are the key properties of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 356.77 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19511046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).