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

C19H18ClN9O — CID 118540063

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc2ncc(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c(C3(C)CC3)n2n1
InChIInChI=1S/C19H18ClN9O/c1-11-7-15-21-10-14(16(28(15)27-11)19(2)3-4-19)26-18(30)25-12-8-13(20)17(22-9-12)29-23-5-6-24-29/h5-10H,3-4H2,1-2H3,(H2,25,26,30)
InChIKeyBQEHSGWEEHOZPD-UHFFFAOYSA-N
MW423.87 g/mol
LogP3.36
Rot. Bonds4

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 118540063) has the molecular formula C19H18ClN9O and a molecular weight of 423.87 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID118540063
Molecular FormulaC19H18ClN9O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc2ncc(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c(C3(C)CC3)n2n1
InChIInChI=1S/C19H18ClN9O/c1-11-7-15-21-10-14(16(28(15)27-11)19(2)3-4-19)26-18(30)25-12-8-13(20)17(22-9-12)29-23-5-6-24-29/h5-10H,3-4H2,1-2H3,(H2,25,26,30)
InChIKeyBQEHSGWEEHOZPD-UHFFFAOYSA-N
XLogP3.36
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 118540063) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is Cc1cc2ncc(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c(C3(C)CC3)n2n1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is BQEHSGWEEHOZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN9O/c1-11-7-15-21-10-14(16(28(15)27-11)19(2)3-4-19)26-18(30)25-12-8-13(20)17(22-9-12)29-23-5-6-24-29/h5-10H,3-4H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 423.87 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-methyl-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 118540063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).