1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea

C16H23F3N4O — CID 164631235

IUPAC1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
SMILESCn1ncc(NC(=O)N[C@H]2CCCC23CCCCC3)c1C(F)(F)F
InChIInChI=1S/C16H23F3N4O/c1-23-13(16(17,18)19)11(10-20-23)21-14(24)22-12-6-5-9-15(12)7-3-2-4-8-15/h10,12H,2-9H2,1H3,(H2,21,22,24)/t12-/m0/s1
InChIKeyUIXOIFVJUCFORK-LBPRGKRZSA-N
MW344.38 g/mol
LogP4.06
Rot. Bonds2

About 1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea

1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea (PubChem CID 164631235) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea.

Molecular Properties

Compound Name1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
PubChem CID164631235
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
SMILESCn1ncc(NC(=O)N[C@H]2CCCC23CCCCC3)c1C(F)(F)F
InChIInChI=1S/C16H23F3N4O/c1-23-13(16(17,18)19)11(10-20-23)21-14(24)22-12-6-5-9-15(12)7-3-2-4-8-15/h10,12H,2-9H2,1H3,(H2,21,22,24)/t12-/m0/s1
InChIKeyUIXOIFVJUCFORK-LBPRGKRZSA-N
XLogP4.06
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The IUPAC name of 1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea (CID 164631235) is 1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea.
What is the SMILES notation for 1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The canonical SMILES for 1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea is Cn1ncc(NC(=O)N[C@H]2CCCC23CCCCC3)c1C(F)(F)F.
What is the InChIKey of 1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The InChIKey is UIXOIFVJUCFORK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-23-13(16(17,18)19)11(10-20-23)21-14(24)22-12-6-5-9-15(12)7-3-2-4-8-15/h10,12H,2-9H2,1H3,(H2,21,22,24)/t12-/m0/s1.
What are the key properties of 1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea has a molecular weight of 344.38 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea is sourced from PubChem (CID 164631235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).