1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

C17H22F2N4O — CID 97318672

IUPAC1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
SMILESCc1nn(C)c(C)c1C[C@@H](C)NC(=O)Nc1cccc(C(F)F)c1
InChIInChI=1S/C17H22F2N4O/c1-10(8-15-11(2)22-23(4)12(15)3)20-17(24)21-14-7-5-6-13(9-14)16(18)19/h5-7,9-10,16H,8H2,1-4H3,(H2,20,21,24)/t10-/m1/s1
InChIKeyDVTAGJJAZOZDRX-SNVBAGLBSA-N
MW336.39 g/mol
LogP3.73
Rot. Bonds5

About 1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (PubChem CID 97318672) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
PubChem CID97318672
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
SMILESCc1nn(C)c(C)c1C[C@@H](C)NC(=O)Nc1cccc(C(F)F)c1
InChIInChI=1S/C17H22F2N4O/c1-10(8-15-11(2)22-23(4)12(15)3)20-17(24)21-14-7-5-6-13(9-14)16(18)19/h5-7,9-10,16H,8H2,1-4H3,(H2,20,21,24)/t10-/m1/s1
InChIKeyDVTAGJJAZOZDRX-SNVBAGLBSA-N
XLogP3.73
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-prop-2-ynoxyphenyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 71992274
4-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzene-1,4-dicarboxamide
CID 119138224
1-[3-(difluoromethyl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
CID 97318670
1-(2-hydroxy-3-phenylpropyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 111482812
1-(6-cyclopropylpyridazin-3-yl)-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 97001695
1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 71989902
N-[4-(propan-2-ylcarbamoylamino)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 38167692
ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate
CID 129402429
1-(8-methoxyquinolin-5-yl)-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 129397300
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 75390009
N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55841246
1-[2-(2-methylphenyl)cyclopropyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 84585038

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
The IUPAC name of 1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (CID 97318672) is 1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)Nc1cccc(C(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
The InChIKey is DVTAGJJAZOZDRX-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H22F2N4O/c1-10(8-15-11(2)22-23(4)12(15)3)20-17(24)21-14-7-5-6-13(9-14)16(18)19/h5-7,9-10,16H,8H2,1-4H3,(H2,20,21,24)/t10-/m1/s1.
What are the key properties of 1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?
1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea has a molecular weight of 336.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is sourced from PubChem (CID 97318672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).