1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea

C20H23F3N4O — CID 169169761

IUPAC1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea
SMILESCn1nc(NC(=O)N[C@H]2CCC(F)(F)C2)c(C2CCC2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H23F3N4O/c1-27-17(13-5-7-14(21)8-6-13)16(12-3-2-4-12)18(26-27)25-19(28)24-15-9-10-20(22,23)11-15/h5-8,12,15H,2-4,9-11H2,1H3,(H2,24,25,26,28)/t15-/m0/s1
InChIKeyYAMACYYWBMRISU-HNNXBMFYSA-N
MW392.43 g/mol
LogP4.80
Rot. Bonds4

About 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea

1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea (PubChem CID 169169761) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea.

Molecular Properties

Compound Name1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea
PubChem CID169169761
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea
SMILESCn1nc(NC(=O)N[C@H]2CCC(F)(F)C2)c(C2CCC2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H23F3N4O/c1-27-17(13-5-7-14(21)8-6-13)16(12-3-2-4-12)18(26-27)25-19(28)24-15-9-10-20(22,23)11-15/h5-8,12,15H,2-4,9-11H2,1H3,(H2,24,25,26,28)/t15-/m0/s1
InChIKeyYAMACYYWBMRISU-HNNXBMFYSA-N
XLogP4.80
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea?
The IUPAC name of 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea (CID 169169761) is 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea.
What is the SMILES notation for 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea?
The canonical SMILES for 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea is Cn1nc(NC(=O)N[C@H]2CCC(F)(F)C2)c(C2CCC2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea?
The InChIKey is YAMACYYWBMRISU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-27-17(13-5-7-14(21)8-6-13)16(12-3-2-4-12)18(26-27)25-19(28)24-15-9-10-20(22,23)11-15/h5-8,12,15H,2-4,9-11H2,1H3,(H2,24,25,26,28)/t15-/m0/s1.
What are the key properties of 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea?
1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea has a molecular weight of 392.43 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea is sourced from PubChem (CID 169169761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).