1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea

C13H21F2N5O2 — CID 95788724

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
SMILESC[C@@H](CNC(=O)Nc1ccn(CC(F)F)n1)N1CCOCC1
InChIInChI=1S/C13H21F2N5O2/c1-10(19-4-6-22-7-5-19)8-16-13(21)17-12-2-3-20(18-12)9-11(14)15/h2-3,10-11H,4-9H2,1H3,(H2,16,17,18,21)/t10-/m0/s1
InChIKeyNDMWUTWJTPUYRJ-JTQLQIEISA-N
MW317.34 g/mol
LogP0.99
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea (PubChem CID 95788724) has the molecular formula C13H21F2N5O2 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
PubChem CID95788724
Molecular FormulaC13H21F2N5O2
Molecular Weight317.34 g/mol
Exact Mass317.17
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
SMILESC[C@@H](CNC(=O)Nc1ccn(CC(F)F)n1)N1CCOCC1
InChIInChI=1S/C13H21F2N5O2/c1-10(19-4-6-22-7-5-19)8-16-13(21)17-12-2-3-20(18-12)9-11(14)15/h2-3,10-11H,4-9H2,1H3,(H2,16,17,18,21)/t10-/m0/s1
InChIKeyNDMWUTWJTPUYRJ-JTQLQIEISA-N
XLogP0.99
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 53532059
2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 53590617
1-[1-(3-Methoxypropyl)pyrazol-3-yl]-3-propylurea
CID 72008027
N-[1-(3-methylbutyl)pyrazol-3-yl]-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 84590783
N-[1-(2-methoxyethyl)pyrazol-3-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 53560007
1-[1-[2-(Dimethylamino)ethyl]pyrazol-3-yl]-3-pentan-3-ylurea
CID 56795480
3-cyclopropyl-N-(2-methylpyrazol-3-yl)morpholine-4-carboxamide
CID 86800086
(2S,6R)-2,6-dimethyl-N-(2-methylpyrazol-3-yl)morpholine-4-carboxamide
CID 86800094
N~2~-(2-methoxyethyl)-N~1~-(1-methyl-1H-pyrazol-3-yl)-N~2~-propylglycinamide
CID 91831029
1-[(2R)-2-(dimethylamino)-3-ethylpentyl]-3-[1-(2-methoxyethyl)pyrazol-3-yl]urea
CID 95634964
N-ethyl-2-[3-[[(2S)-1-methoxypropan-2-yl]amino]pyrazol-1-yl]acetamide
CID 97338499
1-(1-Cyclohexylpyrazol-3-yl)-3-(3-methoxypropyl)urea
CID 100679728

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea (CID 95788724) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea is C[C@@H](CNC(=O)Nc1ccn(CC(F)F)n1)N1CCOCC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea?
The InChIKey is NDMWUTWJTPUYRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F2N5O2/c1-10(19-4-6-22-7-5-19)8-16-13(21)17-12-2-3-20(18-12)9-11(14)15/h2-3,10-11H,4-9H2,1H3,(H2,16,17,18,21)/t10-/m0/s1.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea has a molecular weight of 317.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea is sourced from PubChem (CID 95788724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).