[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone

C14H13F2N3O4 — CID 3557932

IUPAC[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1N=C(C2CC2)CC1(O)C(F)F
InChIInChI=1S/C14H13F2N3O4/c15-13(16)14(21)7-11(8-1-2-8)17-18(14)12(20)9-3-5-10(6-4-9)19(22)23/h3-6,8,13,21H,1-2,7H2
InChIKeyPXJFCLUTOOYLBP-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.16
Rot. Bonds4

About [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone

[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 3557932) has the molecular formula C14H13F2N3O4 and a molecular weight of 325.27 g/mol. Its IUPAC name is [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID3557932
Molecular FormulaC14H13F2N3O4
Molecular Weight325.27 g/mol
Exact Mass325.09
IUPAC Name[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1N=C(C2CC2)CC1(O)C(F)F
InChIInChI=1S/C14H13F2N3O4/c15-13(16)14(21)7-11(8-1-2-8)17-18(14)12(20)9-3-5-10(6-4-9)19(22)23/h3-6,8,13,21H,1-2,7H2
InChIKeyPXJFCLUTOOYLBP-UHFFFAOYSA-N
XLogP2.16
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (CID 3557932) is [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1N=C(C2CC2)CC1(O)C(F)F.
What is the InChIKey of [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is PXJFCLUTOOYLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O4/c15-13(16)14(21)7-11(8-1-2-8)17-18(14)12(20)9-3-5-10(6-4-9)19(22)23/h3-6,8,13,21H,1-2,7H2.
What are the key properties of [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 325.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 3557932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).