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

C17H13Cl2N9O — CID 118540239

IUPAC1-(2-chloro-7-cyclopropylpyrazolo[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)nn2c1C1CC1
InChIInChI=1S/C17H13Cl2N9O/c18-11-5-10(7-21-16(11)28-22-3-4-23-28)24-17(29)25-12-8-20-14-6-13(19)26-27(14)15(12)9-1-2-9/h3-9H,1-2H2,(H2,24,25,29)
InChIKeyMHTDDROMURWUNV-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.53
Rot. Bonds4

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

1-(2-chloro-7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540239) has the molecular formula C17H13Cl2N9O and a molecular weight of 430.26 g/mol. Its IUPAC name is 1-(2-chloro-7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-chloro-7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540239
Molecular FormulaC17H13Cl2N9O
Molecular Weight430.26 g/mol
Exact Mass429.06
IUPAC Name1-(2-chloro-7-cyclopropylpyrazolo[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)nn2c1C1CC1
InChIInChI=1S/C17H13Cl2N9O/c18-11-5-10(7-21-16(11)28-22-3-4-23-28)24-17(29)25-12-8-20-14-6-13(19)26-27(14)15(12)9-1-2-9/h3-9H,1-2H2,(H2,24,25,29)
InChIKeyMHTDDROMURWUNV-UHFFFAOYSA-N
XLogP3.53
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.53
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-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(2-chloro-7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540239) is 1-(2-chloro-7-cyclopropylpyrazolo[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-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(2-chloro-7-cyclopropylpyrazolo[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)nn2c1C1CC1.
What is the InChIKey of 1-(2-chloro-7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is MHTDDROMURWUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N9O/c18-11-5-10(7-21-16(11)28-22-3-4-23-28)24-17(29)25-12-8-20-14-6-13(19)26-27(14)15(12)9-1-2-9/h3-9H,1-2H2,(H2,24,25,29).
What are the key properties of 1-(2-chloro-7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-(2-chloro-7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 430.26 g/mol, XLogP of 3.53, 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-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).