1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea

C15H18FN5O3 — CID 139018396

IUPAC1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea
SMILESCCN(C(=O)Nc1ccn(-c2ncccc2F)n1)[C@@H]1COC[C@H]1O
InChIInChI=1S/C15H18FN5O3/c1-2-20(11-8-24-9-12(11)22)15(23)18-13-5-7-21(19-13)14-10(16)4-3-6-17-14/h3-7,11-12,22H,2,8-9H2,1H3,(H,18,19,23)/t11-,12-/m1/s1
InChIKeyALANWVXKHPBNHB-VXGBXAGGSA-N
MW335.34 g/mol
LogP1.02
Rot. Bonds4

About 1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea

1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea (PubChem CID 139018396) has the molecular formula C15H18FN5O3 and a molecular weight of 335.34 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea
PubChem CID139018396
Molecular FormulaC15H18FN5O3
Molecular Weight335.34 g/mol
Exact Mass335.14
IUPAC Name1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea
SMILESCCN(C(=O)Nc1ccn(-c2ncccc2F)n1)[C@@H]1COC[C@H]1O
InChIInChI=1S/C15H18FN5O3/c1-2-20(11-8-24-9-12(11)22)15(23)18-13-5-7-21(19-13)14-10(16)4-3-6-17-14/h3-7,11-12,22H,2,8-9H2,1H3,(H,18,19,23)/t11-,12-/m1/s1
InChIKeyALANWVXKHPBNHB-VXGBXAGGSA-N
XLogP1.02
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea?
The IUPAC name of 1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea (CID 139018396) is 1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea is CCN(C(=O)Nc1ccn(-c2ncccc2F)n1)[C@@H]1COC[C@H]1O.
What is the InChIKey of 1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea?
The InChIKey is ALANWVXKHPBNHB-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H18FN5O3/c1-2-20(11-8-24-9-12(11)22)15(23)18-13-5-7-21(19-13)14-10(16)4-3-6-17-14/h3-7,11-12,22H,2,8-9H2,1H3,(H,18,19,23)/t11-,12-/m1/s1.
What are the key properties of 1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea?
1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea has a molecular weight of 335.34 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea is sourced from PubChem (CID 139018396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).