1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H19F3N8O — CID 24894081

IUPAC1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1
InChIInChI=1S/C24H19F3N8O/c1-34-13-15(10-30-34)20-12-31-35-21(28)19(11-29-22(20)35)14-5-7-17(8-6-14)32-23(36)33-18-4-2-3-16(9-18)24(25,26)27/h2-13H,28H2,1H3,(H2,32,33,36)
InChIKeyUOOZSMNSBYVUGZ-UHFFFAOYSA-N
MW492.47 g/mol
LogP5.04
Rot. Bonds4

About 1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 24894081) has the molecular formula C24H19F3N8O and a molecular weight of 492.47 g/mol. Its IUPAC name is 1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID24894081
Molecular FormulaC24H19F3N8O
Molecular Weight492.47 g/mol
Exact Mass492.16
IUPAC Name1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1
InChIInChI=1S/C24H19F3N8O/c1-34-13-15(10-30-34)20-12-31-35-21(28)19(11-29-22(20)35)14-5-7-17(8-6-14)32-23(36)33-18-4-2-3-16(9-18)24(25,26)27/h2-13H,28H2,1H3,(H2,32,33,36)
InChIKeyUOOZSMNSBYVUGZ-UHFFFAOYSA-N
XLogP5.04
TPSA115.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 24894081) is 1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1.
What is the InChIKey of 1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UOOZSMNSBYVUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O/c1-34-13-15(10-30-34)20-12-31-35-21(28)19(11-29-22(20)35)14-5-7-17(8-6-14)32-23(36)33-18-4-2-3-16(9-18)24(25,26)27/h2-13H,28H2,1H3,(H2,32,33,36).
What are the key properties of 1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 492.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24894081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).