N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide

C16H12F2N4O5 — CID 19513942

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C16H12F2N4O5/c17-15(18)8-27-11-5-9(4-10(6-11)22(24)25)19-16(23)13-7-12(20-21-13)14-2-1-3-26-14/h1-7,15H,8H2,(H,19,23)(H,20,21)
InChIKeyCSCTZGJEHBUARN-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.47
Rot. Bonds7

About N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 19513942) has the molecular formula C16H12F2N4O5 and a molecular weight of 378.29 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID19513942
Molecular FormulaC16H12F2N4O5
Molecular Weight378.29 g/mol
Exact Mass378.08
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C16H12F2N4O5/c17-15(18)8-27-11-5-9(4-10(6-11)22(24)25)19-16(23)13-7-12(20-21-13)14-2-1-3-26-14/h1-7,15H,8H2,(H,19,23)(H,20,21)
InChIKeyCSCTZGJEHBUARN-UHFFFAOYSA-N
XLogP3.47
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803634
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-methylpyrazole-3-carboxamide
CID 19475634
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269348
5-(furan-2-yl)-N-(3-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 19513850
5-(furan-2-yl)-N-(2-hydroxy-4-nitrophenyl)-1H-pyrazole-3-carboxamide
CID 19514103
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474596
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476141
N-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 19514034
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19279984
5-(furan-2-yl)-N-(3-methylphenyl)-1H-pyrazole-3-carboxamide
CID 47156334
N-[2-(difluoromethoxy)-6-methylphenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 51105567
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515992

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide (CID 19513942) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide is O=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1cc(-c2ccco2)[nH]n1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is CSCTZGJEHBUARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O5/c17-15(18)8-27-11-5-9(4-10(6-11)22(24)25)19-16(23)13-7-12(20-21-13)14-2-1-3-26-14/h1-7,15H,8H2,(H,19,23)(H,20,21).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 378.29 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19513942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).