4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide

C12H9ClF2N4O4 — CID 135803666

IUPAC4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H9ClF2N4O4/c1-5-4-6(23-12(14)15)2-3-7(5)16-11(20)9-8(13)10(18-17-9)19(21)22/h2-4,12H,1H3,(H,16,20)(H,17,18)
InChIKeyMBGFJZZXKAYEBQ-UHFFFAOYSA-N
MW346.68 g/mol
LogP3.13
Rot. Bonds5

About 4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide

4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803666) has the molecular formula C12H9ClF2N4O4 and a molecular weight of 346.68 g/mol. Its IUPAC name is 4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803666
Molecular FormulaC12H9ClF2N4O4
Molecular Weight346.68 g/mol
Exact Mass346.03
IUPAC Name4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H9ClF2N4O4/c1-5-4-6(23-12(14)15)2-3-7(5)16-11(20)9-8(13)10(18-17-9)19(21)22/h2-4,12H,1H3,(H,16,20)(H,17,18)
InChIKeyMBGFJZZXKAYEBQ-UHFFFAOYSA-N
XLogP3.13
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135803539
4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803794
N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478445
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 2957053
4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803634
4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803711
4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide
CID 135521934
3-(1,3-benzodioxol-5-yl)-N-[4-(difluoromethoxy)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 19513359
4-chloro-5-nitro-1H-pyrazole-3-carbohydrazide
CID 135645599
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530598
N-[4-(difluoromethoxy)-2-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 19475661
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528874

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803666) is 4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide is Cc1cc(OC(F)F)ccc1NC(=O)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is MBGFJZZXKAYEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N4O4/c1-5-4-6(23-12(14)15)2-3-7(5)16-11(20)9-8(13)10(18-17-9)19(21)22/h2-4,12H,1H3,(H,16,20)(H,17,18).
What are the key properties of 4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 346.68 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).