N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide

C16H18FN3O4 — CID 166350702

IUPACN-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide
SMILESO=C(N[C@H]1C[C@@H](CO)[C@H](O)[C@@H]1O)c1ccc(-n2cccn2)c(F)c1
InChIInChI=1S/C16H18FN3O4/c17-11-6-9(2-3-13(11)20-5-1-4-18-20)16(24)19-12-7-10(8-21)14(22)15(12)23/h1-6,10,12,14-15,21-23H,7-8H2,(H,19,24)/t10-,12-,14-,15+/m0/s1
InChIKeyIIGRQAGUINGQDZ-HQRZJTNHSA-N
MW335.34 g/mol
LogP-0.16
Rot. Bonds4

About N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide

N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide (PubChem CID 166350702) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide
PubChem CID166350702
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC NameN-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide
SMILESO=C(N[C@H]1C[C@@H](CO)[C@H](O)[C@@H]1O)c1ccc(-n2cccn2)c(F)c1
InChIInChI=1S/C16H18FN3O4/c17-11-6-9(2-3-13(11)20-5-1-4-18-20)16(24)19-12-7-10(8-21)14(22)15(12)23/h1-6,10,12,14-15,21-23H,7-8H2,(H,19,24)/t10-,12-,14-,15+/m0/s1
InChIKeyIIGRQAGUINGQDZ-HQRZJTNHSA-N
XLogP-0.16
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide (CID 166350702) is N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide is O=C(N[C@H]1C[C@@H](CO)[C@H](O)[C@@H]1O)c1ccc(-n2cccn2)c(F)c1.
What is the InChIKey of N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide?
The InChIKey is IIGRQAGUINGQDZ-HQRZJTNHSA-N. The full InChI is InChI=1S/C16H18FN3O4/c17-11-6-9(2-3-13(11)20-5-1-4-18-20)16(24)19-12-7-10(8-21)14(22)15(12)23/h1-6,10,12,14-15,21-23H,7-8H2,(H,19,24)/t10-,12-,14-,15+/m0/s1.
What are the key properties of N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide?
N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide has a molecular weight of 335.34 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3-fluoro-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 166350702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).