(3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea

C16H14ClF3N6O2 — CID 139268622

IUPAC(3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea
SMILESCC(C)c1c(NC(=O)/N=c2/cc(C(F)(F)F)ccn2O)cnc2cc(Cl)nn12
InChIInChI=1S/C16H14ClF3N6O2/c1-8(2)14-10(7-21-12-6-11(17)24-26(12)14)22-15(27)23-13-5-9(16(18,19)20)3-4-25(13)28/h3-8,28H,1-2H3,(H,22,27)/b23-13-
InChIKeyAYETWWLMGJXFFH-QRVIBDJDSA-N
MW414.78 g/mol
LogP3.70
Rot. Bonds2

About (3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea

(3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea (PubChem CID 139268622) has the molecular formula C16H14ClF3N6O2 and a molecular weight of 414.78 g/mol. Its IUPAC name is (3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea.

Molecular Properties

Compound Name(3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea
PubChem CID139268622
Molecular FormulaC16H14ClF3N6O2
Molecular Weight414.78 g/mol
Exact Mass414.08
IUPAC Name(3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea
SMILESCC(C)c1c(NC(=O)/N=c2/cc(C(F)(F)F)ccn2O)cnc2cc(Cl)nn12
InChIInChI=1S/C16H14ClF3N6O2/c1-8(2)14-10(7-21-12-6-11(17)24-26(12)14)22-15(27)23-13-5-9(16(18,19)20)3-4-25(13)28/h3-8,28H,1-2H3,(H,22,27)/b23-13-
InChIKeyAYETWWLMGJXFFH-QRVIBDJDSA-N
XLogP3.70
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.78
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea?
The IUPAC name of (3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea (CID 139268622) is (3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea.
What is the SMILES notation for (3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea?
The canonical SMILES for (3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea is CC(C)c1c(NC(=O)/N=c2/cc(C(F)(F)F)ccn2O)cnc2cc(Cl)nn12.
What is the InChIKey of (3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea?
The InChIKey is AYETWWLMGJXFFH-QRVIBDJDSA-N. The full InChI is InChI=1S/C16H14ClF3N6O2/c1-8(2)14-10(7-21-12-6-11(17)24-26(12)14)22-15(27)23-13-5-9(16(18,19)20)3-4-25(13)28/h3-8,28H,1-2H3,(H,22,27)/b23-13-.
What are the key properties of (3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea?
(3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea has a molecular weight of 414.78 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)-2-pyridinylidene]urea is sourced from PubChem (CID 139268622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).