1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid

C19H22ClN5O4 — CID 118576083

IUPAC1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid
SMILESCCC(NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cc(CCCOC)[nH]n1
InChIInChI=1S/C19H22ClN5O4/c1-3-13(22-19(27)28)17-21-14-8-4-7-12(20)16(14)18(26)25(17)15-10-11(23-24-15)6-5-9-29-2/h4,7-8,10,13,22H,3,5-6,9H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyXAAVZXINSCOBSK-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.06
Rot. Bonds8

About 1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid

1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid (PubChem CID 118576083) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is 1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid.

Molecular Properties

Compound Name1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid
PubChem CID118576083
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Name1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid
SMILESCCC(NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cc(CCCOC)[nH]n1
InChIInChI=1S/C19H22ClN5O4/c1-3-13(22-19(27)28)17-21-14-8-4-7-12(20)16(14)18(26)25(17)15-10-11(23-24-15)6-5-9-29-2/h4,7-8,10,13,22H,3,5-6,9H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyXAAVZXINSCOBSK-UHFFFAOYSA-N
XLogP3.06
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propylcarbamic acid
CID 118576305
[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid
CID 90235469
1-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90235723
1-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233105
1-[5-chloro-3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90234958
[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 141422293
[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
CID 141422285
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
[(1S)-1-[5-chloro-3-[4-chloro-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 135371886
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 155191460
2-(1-aminopropyl)-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 155191424

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid?
The IUPAC name of 1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid (CID 118576083) is 1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid.
What is the SMILES notation for 1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid?
The canonical SMILES for 1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid is CCC(NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cc(CCCOC)[nH]n1.
What is the InChIKey of 1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid?
The InChIKey is XAAVZXINSCOBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-3-13(22-19(27)28)17-21-14-8-4-7-12(20)16(14)18(26)25(17)15-10-11(23-24-15)6-5-9-29-2/h4,7-8,10,13,22H,3,5-6,9H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid?
1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid has a molecular weight of 419.87 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[5-(3-methoxypropyl)-1H-pyrazol-3-yl]-4-oxoquinazolin-2-yl]propylcarbamic acid is sourced from PubChem (CID 118576083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).