[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone

C14H11F4N5O5 — CID 4138061

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C14H11F4N5O5/c15-11(16)9-3-14(25,13(17)18)22(20-9)12(24)10-2-1-8(28-10)6-21-5-7(4-19-21)23(26)27/h1-2,4-5,11,13,25H,3,6H2
InChIKeyKXHGKNXAXJPFOQ-UHFFFAOYSA-N
MW405.26 g/mol
LogP1.85
Rot. Bonds6

About [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone (PubChem CID 4138061) has the molecular formula C14H11F4N5O5 and a molecular weight of 405.26 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
PubChem CID4138061
Molecular FormulaC14H11F4N5O5
Molecular Weight405.26 g/mol
Exact Mass405.07
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C14H11F4N5O5/c15-11(16)9-3-14(25,13(17)18)22(20-9)12(24)10-2-1-8(28-10)6-21-5-7(4-19-21)23(26)27/h1-2,4-5,11,13,25H,3,6H2
InChIKeyKXHGKNXAXJPFOQ-UHFFFAOYSA-N
XLogP1.85
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furoyl]azepane
CID 844093
N-(3-fluorophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5002435
1-{5-[(4-bromo-1H-pyrazol-1-yl)methyl]-2-furoyl}-3,5-bis(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4104826
[5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-2-furanyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5152527
[5-[(4-Nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 844629
4-nitro-3,5-dimethyl-1-{[5-(1-pyrrolidinylcarbonyl)-2-furyl]methyl}-1H-pyrazole
CID 5077587
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N'-(2-methyl-3-phenyl-2-propenylidene)-2-furohydrazide
CID 6874667
N-(furan-2-ylmethyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 844754
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
CID 4160611
N-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 832012
N,N-diethyl-5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furamide
CID 903500
[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4145084

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone (CID 4138061) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone is O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
The InChIKey is KXHGKNXAXJPFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N5O5/c15-11(16)9-3-14(25,13(17)18)22(20-9)12(24)10-2-1-8(28-10)6-21-5-7(4-19-21)23(26)27/h1-2,4-5,11,13,25H,3,6H2.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone has a molecular weight of 405.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4138061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).