4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide

C19H20ClN5O2S — CID 136605991

IUPAC4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
SMILESO=C(CCCCl)Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C19H20ClN5O2S/c20-9-3-8-17(26)22-16-11-14(15-7-4-10-28-15)24-25(16)19-21-13-6-2-1-5-12(13)18(27)23-19/h4,7,10-11H,1-3,5-6,8-9H2,(H,22,26)(H,21,23,27)
InChIKeyLWKMZVZWQGBOAP-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.52
Rot. Bonds6

About 4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide

4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide (PubChem CID 136605991) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
PubChem CID136605991
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
SMILESO=C(CCCCl)Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C19H20ClN5O2S/c20-9-3-8-17(26)22-16-11-14(15-7-4-10-28-15)24-25(16)19-21-13-6-2-1-5-12(13)18(27)23-19/h4,7,10-11H,1-3,5-6,8-9H2,(H,22,26)(H,21,23,27)
InChIKeyLWKMZVZWQGBOAP-UHFFFAOYSA-N
XLogP3.52
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenoxy)-N-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 136605906
4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605997
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]naphthalene-2-carboxamide
CID 136606045
4-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]butanamide
CID 135551816
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-propylpentanamide
CID 136605977
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide
CID 136606047
2,4-dichloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136606027
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
CID 136606111
3,5-dimethoxy-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136606010
5-bromo-N-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
CID 136605935
2-chloro-5-nitro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136606038
N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]pentanamide
CID 136615468

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide?
The IUPAC name of 4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide (CID 136605991) is 4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide?
The canonical SMILES for 4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide is O=C(CCCCl)Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2.
What is the InChIKey of 4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide?
The InChIKey is LWKMZVZWQGBOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c20-9-3-8-17(26)22-16-11-14(15-7-4-10-28-15)24-25(16)19-21-13-6-2-1-5-12(13)18(27)23-19/h4,7,10-11H,1-3,5-6,8-9H2,(H,22,26)(H,21,23,27).
What are the key properties of 4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide?
4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide has a molecular weight of 417.92 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide is sourced from PubChem (CID 136605991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).