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

C22H16N4O2S — CID 11618251

IUPACN-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide
SMILESC#CCCC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H16N4O2S/c1-2-3-9-20(27)25-16-7-4-6-15(13-16)18-10-11-23-22-17(14-24-26(18)22)21(28)19-8-5-12-29-19/h1,4-8,10-14H,3,9H2,(H,25,27)
InChIKeyNFPWIBWVNDGQAC-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.04
Rot. Bonds6

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

N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide (PubChem CID 11618251) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide.

Molecular Properties

Compound NameN-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide
PubChem CID11618251
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC NameN-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide
SMILESC#CCCC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H16N4O2S/c1-2-3-9-20(27)25-16-7-4-6-15(13-16)18-10-11-23-22-17(14-24-26(18)22)21(28)19-8-5-12-29-19/h1,4-8,10-14H,3,9H2,(H,25,27)
InChIKeyNFPWIBWVNDGQAC-UHFFFAOYSA-N
XLogP4.04
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide?
The IUPAC name of N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide (CID 11618251) is N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide.
What is the SMILES notation for N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide?
The canonical SMILES for N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide is C#CCCC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide?
The InChIKey is NFPWIBWVNDGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-2-3-9-20(27)25-16-7-4-6-15(13-16)18-10-11-23-22-17(14-24-26(18)22)21(28)19-8-5-12-29-19/h1,4-8,10-14H,3,9H2,(H,25,27).
What are the key properties of N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide?
N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide has a molecular weight of 400.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-ynamide is sourced from PubChem (CID 11618251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).