1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea

C16H17F3N4OS — CID 97453265

IUPAC1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)N[C@@H]2CCSC2)cc1
InChIInChI=1S/C16H17F3N4OS/c1-23-13(8-14(22-23)16(17,18)19)10-2-4-11(5-3-10)20-15(24)21-12-6-7-25-9-12/h2-5,8,12H,6-7,9H2,1H3,(H2,20,21,24)/t12-/m1/s1
InChIKeyFQGASUKOKBUEAX-GFCCVEGCSA-N
MW370.40 g/mol
LogP3.73
Rot. Bonds3

About 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea

1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea (PubChem CID 97453265) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea.

Molecular Properties

Compound Name1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea
PubChem CID97453265
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC Name1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)N[C@@H]2CCSC2)cc1
InChIInChI=1S/C16H17F3N4OS/c1-23-13(8-14(22-23)16(17,18)19)10-2-4-11(5-3-10)20-15(24)21-12-6-7-25-9-12/h2-5,8,12H,6-7,9H2,1H3,(H2,20,21,24)/t12-/m1/s1
InChIKeyFQGASUKOKBUEAX-GFCCVEGCSA-N
XLogP3.73
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea?
The IUPAC name of 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea (CID 97453265) is 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea.
What is the SMILES notation for 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea?
The canonical SMILES for 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea is Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)N[C@@H]2CCSC2)cc1.
What is the InChIKey of 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea?
The InChIKey is FQGASUKOKBUEAX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-23-13(8-14(22-23)16(17,18)19)10-2-4-11(5-3-10)20-15(24)21-12-6-7-25-9-12/h2-5,8,12H,6-7,9H2,1H3,(H2,20,21,24)/t12-/m1/s1.
What are the key properties of 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea?
1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea has a molecular weight of 370.40 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea is sourced from PubChem (CID 97453265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).