1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea

C21H19N5O2S — CID 11418298

IUPAC1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea
SMILESCC(C)NC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C21H19N5O2S/c1-13(2)24-21(28)25-15-6-3-5-14(11-15)17-8-9-22-20-16(12-23-26(17)20)19(27)18-7-4-10-29-18/h3-13H,1-2H3,(H2,24,25,28)
InChIKeyUUHKKDGGLAQYTI-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.22
Rot. Bonds5

About 1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea

1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea (PubChem CID 11418298) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea
PubChem CID11418298
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea
SMILESCC(C)NC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C21H19N5O2S/c1-13(2)24-21(28)25-15-6-3-5-14(11-15)17-8-9-22-20-16(12-23-26(17)20)19(27)18-7-4-10-29-18/h3-13H,1-2H3,(H2,24,25,28)
InChIKeyUUHKKDGGLAQYTI-UHFFFAOYSA-N
XLogP4.22
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea?
The IUPAC name of 1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea (CID 11418298) is 1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea is CC(C)NC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of 1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea?
The InChIKey is UUHKKDGGLAQYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13(2)24-21(28)25-15-6-3-5-14(11-15)17-8-9-22-20-16(12-23-26(17)20)19(27)18-7-4-10-29-18/h3-13H,1-2H3,(H2,24,25,28).
What are the key properties of 1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea?
1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea has a molecular weight of 405.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea is sourced from PubChem (CID 11418298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).