1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea

C18H19N7O — CID 124568770

IUPAC1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea
SMILESO=C(Nc1cccc(-n2ccnn2)c1)N[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C18H19N7O/c26-18(21-14-4-3-5-16(12-14)25-11-9-20-23-25)22-15-7-10-24(13-15)17-6-1-2-8-19-17/h1-6,8-9,11-12,15H,7,10,13H2,(H2,21,22,26)/t15-/m0/s1
InChIKeyKSXXFPQOUPRGPD-HNNXBMFYSA-N
MW349.40 g/mol
LogP2.06
Rot. Bonds4

About 1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea

1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea (PubChem CID 124568770) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea
PubChem CID124568770
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea
SMILESO=C(Nc1cccc(-n2ccnn2)c1)N[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C18H19N7O/c26-18(21-14-4-3-5-16(12-14)25-11-9-20-23-25)22-15-7-10-24(13-15)17-6-1-2-8-19-17/h1-6,8-9,11-12,15H,7,10,13H2,(H2,21,22,26)/t15-/m0/s1
InChIKeyKSXXFPQOUPRGPD-HNNXBMFYSA-N
XLogP2.06
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621421
1-(3-phenoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 87007480
1-(2-phenylpyrimidin-5-yl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 126772803
1-(2-methyl-4-pyrazol-1-ylphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 124854450
1-(3-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989093
ethane;1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 91102074
1-(4-ethoxyphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 99713321
1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 75433407
1-[3-(methylsulfonylmethyl)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86871564
1-(2,3-difluorophenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97241132
1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97241131
1-(3-fluoro-4-pyridinyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 75506392

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea?
The IUPAC name of 1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea (CID 124568770) is 1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea is O=C(Nc1cccc(-n2ccnn2)c1)N[C@H]1CCN(c2ccccn2)C1.
What is the InChIKey of 1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea?
The InChIKey is KSXXFPQOUPRGPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N7O/c26-18(21-14-4-3-5-16(12-14)25-11-9-20-23-25)22-15-7-10-24(13-15)17-6-1-2-8-19-17/h1-6,8-9,11-12,15H,7,10,13H2,(H2,21,22,26)/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea?
1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea has a molecular weight of 349.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea is sourced from PubChem (CID 124568770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).