1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea

C18H19N7O — CID 124507997

IUPAC1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
SMILESO=C(Nc1cnn(-c2ncccn2)c1)N[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C18H19N7O/c26-18(22-14-7-10-24(12-14)16-5-2-1-3-6-16)23-15-11-21-25(13-15)17-19-8-4-9-20-17/h1-6,8-9,11,13-14H,7,10,12H2,(H2,22,23,26)/t14-/m0/s1
InChIKeyGXQRPNOVAXVLLD-AWEZNQCLSA-N
MW349.40 g/mol
LogP2.06
Rot. Bonds4

About 1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea

1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea (PubChem CID 124507997) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
PubChem CID124507997
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
SMILESO=C(Nc1cnn(-c2ncccn2)c1)N[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C18H19N7O/c26-18(22-14-7-10-24(12-14)16-5-2-1-3-6-16)23-15-11-21-25(13-15)17-19-8-4-9-20-17/h1-6,8-9,11,13-14H,7,10,12H2,(H2,22,23,26)/t14-/m0/s1
InChIKeyGXQRPNOVAXVLLD-AWEZNQCLSA-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-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
CID 124598623
1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea
CID 86830732
1-(2-phenylpyrimidin-5-yl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 126772803
1-(2-fluorophenyl)-3-[(3R)-1-phenylpyrrolidin-3-yl]urea
CID 95283122
2-[4-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]carbamoylamino]pyrazol-1-yl]acetamide
CID 95151795
1-phenyl-3-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]urea
CID 99875460
1-(2-methyl-4-pyrazol-1-ylphenyl)-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 124846248
N-methyl-3-[(1-phenylpyrrolidin-3-yl)carbamoylamino]benzamide
CID 56782101
1-(4-chlorophenyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621421
1-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[3-(triazol-1-yl)phenyl]urea
CID 124568770
1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 124608238

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea (CID 124507997) is 1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea is O=C(Nc1cnn(-c2ncccn2)c1)N[C@H]1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea?
The InChIKey is GXQRPNOVAXVLLD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N7O/c26-18(22-14-7-10-24(12-14)16-5-2-1-3-6-16)23-15-11-21-25(13-15)17-19-8-4-9-20-17/h1-6,8-9,11,13-14H,7,10,12H2,(H2,22,23,26)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea?
1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)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-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea is sourced from PubChem (CID 124507997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).