1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C17H12Cl2FN9O — CID 142491552

IUPAC1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CC1F
InChIInChI=1S/C17H12Cl2FN9O/c18-10-3-8(6-22-16(10)29-23-1-2-24-29)25-17(30)26-12-7-21-14-5-13(19)27-28(14)15(12)9-4-11(9)20/h1-3,5-7,9,11H,4H2,(H2,25,26,30)
InChIKeyKBUGOYSMPDFYNZ-UHFFFAOYSA-N
MW448.25 g/mol
LogP3.48
Rot. Bonds4

About 1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 142491552) has the molecular formula C17H12Cl2FN9O and a molecular weight of 448.25 g/mol. Its IUPAC name is 1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID142491552
Molecular FormulaC17H12Cl2FN9O
Molecular Weight448.25 g/mol
Exact Mass447.05
IUPAC Name1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CC1F
InChIInChI=1S/C17H12Cl2FN9O/c18-10-3-8(6-22-16(10)29-23-1-2-24-29)25-17(30)26-12-7-21-14-5-13(19)27-28(14)15(12)9-4-11(9)20/h1-3,5-7,9,11H,4H2,(H2,25,26,30)
InChIKeyKBUGOYSMPDFYNZ-UHFFFAOYSA-N
XLogP3.48
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.25
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 142491552) is 1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CC1F.
What is the InChIKey of 1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is KBUGOYSMPDFYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FN9O/c18-10-3-8(6-22-16(10)29-23-1-2-24-29)25-17(30)26-12-7-21-14-5-13(19)27-28(14)15(12)9-4-11(9)20/h1-3,5-7,9,11H,4H2,(H2,25,26,30).
What are the key properties of 1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 448.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 142491552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).