1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea

C15H25F2N5O3 — CID 126770316

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea
SMILESCOCC(O)CN1CCC(NC(=O)Nc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C15H25F2N5O3/c1-25-10-13(23)8-21-4-2-11(3-5-21)19-15(24)20-12-6-18-22(7-12)9-14(16)17/h6-7,11,13-14,23H,2-5,8-10H2,1H3,(H2,19,20,24)
InChIKeyMFBDHTIJHFJFOD-UHFFFAOYSA-N
MW361.39 g/mol
LogP0.74
Rot. Bonds8

About 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea (PubChem CID 126770316) has the molecular formula C15H25F2N5O3 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea
PubChem CID126770316
Molecular FormulaC15H25F2N5O3
Molecular Weight361.39 g/mol
Exact Mass361.19
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea
SMILESCOCC(O)CN1CCC(NC(=O)Nc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C15H25F2N5O3/c1-25-10-13(23)8-21-4-2-11(3-5-21)19-15(24)20-12-6-18-22(7-12)9-14(16)17/h6-7,11,13-14,23H,2-5,8-10H2,1H3,(H2,19,20,24)
InChIKeyMFBDHTIJHFJFOD-UHFFFAOYSA-N
XLogP0.74
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-acetylpiperidin-4-yl)-3-(1-ethylpyrazol-4-yl)urea
CID 47200172
[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]carbamic acid
CID 154258087
1-(3-cyclopentyloxypropyl)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]urea
CID 56795130
1-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-3-phenylurea
CID 86831832
1-cycloheptyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200421
1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
CID 154739659
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926554
N-[4-[[[1-[(2S)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]methyl]phenyl]acetamide
CID 97079220
N-[4-[[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]methyl]phenyl]acetamide
CID 71907092
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 136517272
1-[1-[(2R)-2-hydroxybutyl]piperidin-4-yl]-3-(3-methylphenyl)urea
CID 97328121
(2S)-1-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-methoxypropan-2-ol
CID 110019591

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea (CID 126770316) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea is COCC(O)CN1CCC(NC(=O)Nc2cnn(CC(F)F)c2)CC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea?
The InChIKey is MFBDHTIJHFJFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2N5O3/c1-25-10-13(23)8-21-4-2-11(3-5-21)19-15(24)20-12-6-18-22(7-12)9-14(16)17/h6-7,11,13-14,23H,2-5,8-10H2,1H3,(H2,19,20,24).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea has a molecular weight of 361.39 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea is sourced from PubChem (CID 126770316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).