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

C17H25F3N4O — CID 164638754

IUPAC1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
SMILESCCn1ncc(NC(=O)N[C@H]2CCCC23CCCCC3)c1C(F)(F)F
InChIInChI=1S/C17H25F3N4O/c1-2-24-14(17(18,19)20)12(11-21-24)22-15(25)23-13-7-6-10-16(13)8-4-3-5-9-16/h11,13H,2-10H2,1H3,(H2,22,23,25)/t13-/m0/s1
InChIKeySKXNWRKSHPRXPV-ZDUSSCGKSA-N
MW358.41 g/mol
LogP4.55
Rot. Bonds3

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

1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea (PubChem CID 164638754) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea.

Molecular Properties

Compound Name1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
PubChem CID164638754
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
SMILESCCn1ncc(NC(=O)N[C@H]2CCCC23CCCCC3)c1C(F)(F)F
InChIInChI=1S/C17H25F3N4O/c1-2-24-14(17(18,19)20)12(11-21-24)22-15(25)23-13-7-6-10-16(13)8-4-3-5-9-16/h11,13H,2-10H2,1H3,(H2,22,23,25)/t13-/m0/s1
InChIKeySKXNWRKSHPRXPV-ZDUSSCGKSA-N
XLogP4.55
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
CID 164631235
1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
CID 164643371
3-[1-ethyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-1-(octahydro-1H-inden-5-yl)urea
CID 128244142
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]formamide
CID 156490769
1-(1-Butan-2-yl-5-methylpyrazol-4-yl)-3-(2,2-difluoroethyl)urea
CID 121587094
1-Cyclopentyl-3-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]urea
CID 121589258
1-[1-(2,2-Difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea
CID 126769660
1-[1-(2,2-Difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea
CID 126791209
1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 127991244
N-(3-cyclohexyl-1-methylpyrazol-4-yl)-3,3-difluoropyrrolidine-1-carboxamide
CID 128636917
1-(Azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea
CID 128758056
N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-2-piperidin-3-ylpiperidine-1-carboxamide
CID 128758059

Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The IUPAC name of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea (CID 164638754) is 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea.
What is the SMILES notation for 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The canonical SMILES for 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea is CCn1ncc(NC(=O)N[C@H]2CCCC23CCCCC3)c1C(F)(F)F.
What is the InChIKey of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The InChIKey is SKXNWRKSHPRXPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-2-24-14(17(18,19)20)12(11-21-24)22-15(25)23-13-7-6-10-16(13)8-4-3-5-9-16/h11,13H,2-10H2,1H3,(H2,22,23,25)/t13-/m0/s1.
What are the key properties of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea has a molecular weight of 358.41 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea is sourced from PubChem (CID 164638754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).