1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C14H17F3N6OS — CID 72926640

IUPAC1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESO=C(NCc1csc(N2CCCC2)n1)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C14H17F3N6OS/c15-14(16,17)9-23-7-10(6-19-23)20-12(24)18-5-11-8-25-13(21-11)22-3-1-2-4-22/h6-8H,1-5,9H2,(H2,18,20,24)
InChIKeyPBIPMIJUENSMTQ-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.82
Rot. Bonds5

About 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 72926640) has the molecular formula C14H17F3N6OS and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID72926640
Molecular FormulaC14H17F3N6OS
Molecular Weight374.39 g/mol
Exact Mass374.11
IUPAC Name1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESO=C(NCc1csc(N2CCCC2)n1)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C14H17F3N6OS/c15-14(16,17)9-23-7-10(6-19-23)20-12(24)18-5-11-8-25-13(21-11)22-3-1-2-4-22/h6-8H,1-5,9H2,(H2,18,20,24)
InChIKeyPBIPMIJUENSMTQ-UHFFFAOYSA-N
XLogP2.82
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 72926640) is 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is O=C(NCc1csc(N2CCCC2)n1)Nc1cnn(CC(F)(F)F)c1.
What is the InChIKey of 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is PBIPMIJUENSMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6OS/c15-14(16,17)9-23-7-10(6-19-23)20-12(24)18-5-11-8-25-13(21-11)22-3-1-2-4-22/h6-8H,1-5,9H2,(H2,18,20,24).
What are the key properties of 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 374.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 72926640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).