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

C22H21N5O2S — CID 11676105

IUPAC1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea
SMILESCCCCNC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H21N5O2S/c1-2-3-10-24-22(29)26-16-7-4-6-15(13-16)18-9-11-23-21-17(14-25-27(18)21)20(28)19-8-5-12-30-19/h4-9,11-14H,2-3,10H2,1H3,(H2,24,26,29)
InChIKeyGYIQDBKQPXCMHR-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.61
Rot. Bonds7

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

1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea (PubChem CID 11676105) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea
PubChem CID11676105
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea
SMILESCCCCNC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H21N5O2S/c1-2-3-10-24-22(29)26-16-7-4-6-15(13-16)18-9-11-23-21-17(14-25-27(18)21)20(28)19-8-5-12-30-19/h4-9,11-14H,2-3,10H2,1H3,(H2,24,26,29)
InChIKeyGYIQDBKQPXCMHR-UHFFFAOYSA-N
XLogP4.61
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea?
The IUPAC name of 1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea (CID 11676105) is 1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea?
The canonical SMILES for 1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea is CCCCNC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of 1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea?
The InChIKey is GYIQDBKQPXCMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-3-10-24-22(29)26-16-7-4-6-15(13-16)18-9-11-23-21-17(14-25-27(18)21)20(28)19-8-5-12-30-19/h4-9,11-14H,2-3,10H2,1H3,(H2,24,26,29).
What are the key properties of 1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea?
1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea has a molecular weight of 419.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea is sourced from PubChem (CID 11676105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).