1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea

C15H22F2N6O — CID 95788726

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
SMILESCc1cc(C)n(C[C@@H](C)CNC(=O)Nc2ccn(CC(F)F)n2)n1
InChIInChI=1S/C15H22F2N6O/c1-10(8-23-12(3)6-11(2)20-23)7-18-15(24)19-14-4-5-22(21-14)9-13(16)17/h4-6,10,13H,7-9H2,1-3H3,(H2,18,19,21,24)/t10-/m0/s1
InChIKeyBCBUTRMSNZDNBG-JTQLQIEISA-N
MW340.38 g/mol
LogP2.42
Rot. Bonds7

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea (PubChem CID 95788726) has the molecular formula C15H22F2N6O and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
PubChem CID95788726
Molecular FormulaC15H22F2N6O
Molecular Weight340.38 g/mol
Exact Mass340.18
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
SMILESCc1cc(C)n(C[C@@H](C)CNC(=O)Nc2ccn(CC(F)F)n2)n1
InChIInChI=1S/C15H22F2N6O/c1-10(8-23-12(3)6-11(2)20-23)7-18-15(24)19-14-4-5-22(21-14)9-13(16)17/h4-6,10,13H,7-9H2,1-3H3,(H2,18,19,21,24)/t10-/m0/s1
InChIKeyBCBUTRMSNZDNBG-JTQLQIEISA-N
XLogP2.42
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea (CID 95788726) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea is Cc1cc(C)n(C[C@@H](C)CNC(=O)Nc2ccn(CC(F)F)n2)n1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The InChIKey is BCBUTRMSNZDNBG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22F2N6O/c1-10(8-23-12(3)6-11(2)20-23)7-18-15(24)19-14-4-5-22(21-14)9-13(16)17/h4-6,10,13H,7-9H2,1-3H3,(H2,18,19,21,24)/t10-/m0/s1.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea has a molecular weight of 340.38 g/mol, XLogP of 2.42, 7 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)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea is sourced from PubChem (CID 95788726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).