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

C22H18N4O2S — CID 11718324

IUPACN-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide
SMILESC=CCCC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H18N4O2S/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/h2,4-8,10-14H,1,3,9H2,(H,25,27)
InChIKeyQFIZPWFXBCYBLW-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.59
Rot. Bonds7

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

N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide (PubChem CID 11718324) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide.

Molecular Properties

Compound NameN-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide
PubChem CID11718324
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC NameN-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide
SMILESC=CCCC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H18N4O2S/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/h2,4-8,10-14H,1,3,9H2,(H,25,27)
InChIKeyQFIZPWFXBCYBLW-UHFFFAOYSA-N
XLogP4.59
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Indiplon
CID 6450813
US10100058, Example 145
CID 134540190
Lorediplon
CID 12004146
N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)thiophene-2-carboxamide
CID 7080336
N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
N-[(1R,2S)-2-aminocyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 59603842
Mark-IN-4
CID 68776463
US10100058, Example 162
CID 134539487
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 211
CID 134539877
US10100058, Example 229
CID 134539886

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-enamide?
The IUPAC name of N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide (CID 11718324) is N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide.
What is the SMILES notation for N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide?
The canonical SMILES for N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide 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-enamide?
The InChIKey is QFIZPWFXBCYBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/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/h2,4-8,10-14H,1,3,9H2,(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-enamide?
N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide has a molecular weight of 402.48 g/mol, XLogP of 4.59, 7 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-enamide is sourced from PubChem (CID 11718324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).