N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide

C22H19ClN4O2S — CID 44590642

IUPACN-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H19ClN4O2S/c1-13(2)10-20(28)26-14-5-6-17(23)15(11-14)18-7-8-24-22-16(12-25-27(18)22)21(29)19-4-3-9-30-19/h3-9,11-13H,10H2,1-2H3,(H,26,28)
InChIKeyIZFYWSGVNVZWGL-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.33
Rot. Bonds6

About N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide

N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide (PubChem CID 44590642) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
PubChem CID44590642
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC NameN-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H19ClN4O2S/c1-13(2)10-20(28)26-14-5-6-17(23)15(11-14)18-7-8-24-22-16(12-25-27(18)22)21(29)19-4-3-9-30-19/h3-9,11-13H,10H2,1-2H3,(H,26,28)
InChIKeyIZFYWSGVNVZWGL-UHFFFAOYSA-N
XLogP5.33
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide (CID 44590642) is N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(Cl)c(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide?
The InChIKey is IZFYWSGVNVZWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-13(2)10-20(28)26-14-5-6-17(23)15(11-14)18-7-8-24-22-16(12-25-27(18)22)21(29)19-4-3-9-30-19/h3-9,11-13H,10H2,1-2H3,(H,26,28).
What are the key properties of N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide?
N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide has a molecular weight of 438.94 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 44590642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).