(4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

C11H13ClF2N4O2 — CID 19519023

IUPAC(4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCCn1ncc(Cl)c1C(=O)N1N=C(C)CC1(O)C(F)F
InChIInChI=1S/C11H13ClF2N4O2/c1-3-17-8(7(12)5-15-17)9(19)18-11(20,10(13)14)4-6(2)16-18/h5,10,20H,3-4H2,1-2H3
InChIKeyBOPIRHUMPYQJLJ-UHFFFAOYSA-N
MW306.70 g/mol
LogP1.73
Rot. Bonds3

About (4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

(4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 19519023) has the molecular formula C11H13ClF2N4O2 and a molecular weight of 306.70 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID19519023
Molecular FormulaC11H13ClF2N4O2
Molecular Weight306.70 g/mol
Exact Mass306.07
IUPAC Name(4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCCn1ncc(Cl)c1C(=O)N1N=C(C)CC1(O)C(F)F
InChIInChI=1S/C11H13ClF2N4O2/c1-3-17-8(7(12)5-15-17)9(19)18-11(20,10(13)14)4-6(2)16-18/h5,10,20H,3-4H2,1-2H3
InChIKeyBOPIRHUMPYQJLJ-UHFFFAOYSA-N
XLogP1.73
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 19519023) is (4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CCn1ncc(Cl)c1C(=O)N1N=C(C)CC1(O)C(F)F.
What is the InChIKey of (4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is BOPIRHUMPYQJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2N4O2/c1-3-17-8(7(12)5-15-17)9(19)18-11(20,10(13)14)4-6(2)16-18/h5,10,20H,3-4H2,1-2H3.
What are the key properties of (4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
(4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 306.70 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-5-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 19519023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).