1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea

C14H21F3N4O — CID 99621906

IUPAC1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1c(CNC(=O)N[C@@H](C2CCCC2)C(F)(F)F)cnn1C
InChIInChI=1S/C14H21F3N4O/c1-9-11(8-19-21(9)2)7-18-13(22)20-12(14(15,16)17)10-5-3-4-6-10/h8,10,12H,3-7H2,1-2H3,(H2,18,20,22)/t12-/m0/s1
InChIKeyBNKXCLDACNCGKM-LBPRGKRZSA-N
MW318.34 g/mol
LogP2.65
Rot. Bonds4

About 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea

1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 99621906) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
PubChem CID99621906
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1c(CNC(=O)N[C@@H](C2CCCC2)C(F)(F)F)cnn1C
InChIInChI=1S/C14H21F3N4O/c1-9-11(8-19-21(9)2)7-18-13(22)20-12(14(15,16)17)10-5-3-4-6-10/h8,10,12H,3-7H2,1-2H3,(H2,18,20,22)/t12-/m0/s1
InChIKeyBNKXCLDACNCGKM-LBPRGKRZSA-N
XLogP2.65
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea (CID 99621906) is 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea is Cc1c(CNC(=O)N[C@@H](C2CCCC2)C(F)(F)F)cnn1C.
What is the InChIKey of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is BNKXCLDACNCGKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-9-11(8-19-21(9)2)7-18-13(22)20-12(14(15,16)17)10-5-3-4-6-10/h8,10,12H,3-7H2,1-2H3,(H2,18,20,22)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 318.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 99621906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).