1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea

C16H18FN5O2 — CID 95347777

IUPAC1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESO=C(NCc1ccn[nH]1)N[C@H]1CCCN(c2cccc(F)c2)C1=O
InChIInChI=1S/C16H18FN5O2/c17-11-3-1-4-13(9-11)22-8-2-5-14(15(22)23)20-16(24)18-10-12-6-7-19-21-12/h1,3-4,6-7,9,14H,2,5,8,10H2,(H,19,21)(H2,18,20,24)/t14-/m0/s1
InChIKeyAEOAZTBTRFLJQB-AWEZNQCLSA-N
MW331.35 g/mol
LogP1.54
Rot. Bonds4

About 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea

1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea (PubChem CID 95347777) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea
PubChem CID95347777
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESO=C(NCc1ccn[nH]1)N[C@H]1CCCN(c2cccc(F)c2)C1=O
InChIInChI=1S/C16H18FN5O2/c17-11-3-1-4-13(9-11)22-8-2-5-14(15(22)23)20-16(24)18-10-12-6-7-19-21-12/h1,3-4,6-7,9,14H,2,5,8,10H2,(H,19,21)(H2,18,20,24)/t14-/m0/s1
InChIKeyAEOAZTBTRFLJQB-AWEZNQCLSA-N
XLogP1.54
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea?
The IUPAC name of 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea (CID 95347777) is 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea?
The canonical SMILES for 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea is O=C(NCc1ccn[nH]1)N[C@H]1CCCN(c2cccc(F)c2)C1=O.
What is the InChIKey of 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea?
The InChIKey is AEOAZTBTRFLJQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18FN5O2/c17-11-3-1-4-13(9-11)22-8-2-5-14(15(22)23)20-16(24)18-10-12-6-7-19-21-12/h1,3-4,6-7,9,14H,2,5,8,10H2,(H,19,21)(H2,18,20,24)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea?
1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea has a molecular weight of 331.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-(1H-pyrazol-5-ylmethyl)urea is sourced from PubChem (CID 95347777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).