4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide

C12H8ClF2N5O6 — CID 135803634

IUPAC4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H8ClF2N5O6/c13-9-10(17-18-11(9)20(24)25)12(21)16-5-1-6(19(22)23)3-7(2-5)26-4-8(14)15/h1-3,8H,4H2,(H,16,21)(H,17,18)
InChIKeyDDWQAGJIALKFPN-UHFFFAOYSA-N
MW391.67 g/mol
LogP2.78
Rot. Bonds7

About 4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide

4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803634) has the molecular formula C12H8ClF2N5O6 and a molecular weight of 391.67 g/mol. Its IUPAC name is 4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803634
Molecular FormulaC12H8ClF2N5O6
Molecular Weight391.67 g/mol
Exact Mass391.01
IUPAC Name4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H8ClF2N5O6/c13-9-10(17-18-11(9)20(24)25)12(21)16-5-1-6(19(22)23)3-7(2-5)26-4-8(14)15/h1-3,8H,4H2,(H,16,21)(H,17,18)
InChIKeyDDWQAGJIALKFPN-UHFFFAOYSA-N
XLogP2.78
TPSA153.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.67
LogP ≤ 52.78
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-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 19513942
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-methylpyrazole-3-carboxamide
CID 19475634
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474596
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269348
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476141
4-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135803539
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517517
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515992
4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide
CID 135521934
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19518115
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]propanamide
CID 19533726
4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803634) is 4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is DDWQAGJIALKFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N5O6/c13-9-10(17-18-11(9)20(24)25)12(21)16-5-1-6(19(22)23)3-7(2-5)26-4-8(14)15/h1-3,8H,4H2,(H,16,21)(H,17,18).
What are the key properties of 4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 391.67 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).