(1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide

C17H16F3N3O2 — CID 86303142

IUPAC(1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide
SMILESCc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cnn(C(F)F)c2)CC1
InChIInChI=1S/C17H16F3N3O2/c1-10-13(3-2-4-14(10)18)17(15(24)22-25)6-5-11(7-17)12-8-21-23(9-12)16(19)20/h2-4,7-9,16,25H,5-6H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyFOMINESAMTVGQU-KRWDZBQOSA-N
MW351.33 g/mol
LogP3.35
Rot. Bonds4

About (1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide

(1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide (PubChem CID 86303142) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is (1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide
PubChem CID86303142
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name(1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide
SMILESCc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cnn(C(F)F)c2)CC1
InChIInChI=1S/C17H16F3N3O2/c1-10-13(3-2-4-14(10)18)17(15(24)22-25)6-5-11(7-17)12-8-21-23(9-12)16(19)20/h2-4,7-9,16,25H,5-6H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyFOMINESAMTVGQU-KRWDZBQOSA-N
XLogP3.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R)-N-hydroxy-2-(1-methylpyrazol-4-yl)-3-phenylcyclopropane-1-carboxamide
CID 60148646
5-[1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl]-N-hydroxypentanamide
CID 72195463
5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-N-hydroxypentanamide
CID 72195464
N-hydroxy-5-[1-[(3-phenylphenyl)methyl]pyrazol-4-yl]pentanamide
CID 118714367
N-Hydroxy-5-(1-(4-(trifluoromethyl)benzyl)-1H-pyrazol-3-yl)pentanamide
CID 118714374
5-(1-benzyl-4-methylpyrazol-3-yl)-N-hydroxypentanamide
CID 118714383
5-(1-(4-(tert-Butyl)benzyl)-1H-pyrazol-3-yl)-nhydroxypentanamide
CID 118714372
US9783488, Example 50
CID 86274414
US9783488, Example 49
CID 86274415
US9783488, Example 51
CID 86274416
US9783488, Example 47
CID 86274644
(1S,3R*)-3-(1-(difluoromethyl)-1H-pyrazol-4-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxy cyclopentane carboxamide
CID 86274645

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide?
The IUPAC name of (1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide (CID 86303142) is (1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide.
What is the SMILES notation for (1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide?
The canonical SMILES for (1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide is Cc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cnn(C(F)F)c2)CC1.
What is the InChIKey of (1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide?
The InChIKey is FOMINESAMTVGQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-10-13(3-2-4-14(10)18)17(15(24)22-25)6-5-11(7-17)12-8-21-23(9-12)16(19)20/h2-4,7-9,16,25H,5-6H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide?
(1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide has a molecular weight of 351.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide is sourced from PubChem (CID 86303142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).