9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline

C22H18ClN5S — CID 53318548

IUPAC9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline
SMILESCc1cc2c3cc(Cl)ccc3nc(CSc3nc(-c4ccccc4)cn3C)n2n1
InChIInChI=1S/C22H18ClN5S/c1-14-10-20-17-11-16(23)8-9-18(17)24-21(28(20)26-14)13-29-22-25-19(12-27(22)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
InChIKeyPJVOPXRHYVUORG-UHFFFAOYSA-N
MW419.94 g/mol
LogP5.54
Rot. Bonds4

About 9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline

9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline (PubChem CID 53318548) has the molecular formula C22H18ClN5S and a molecular weight of 419.94 g/mol. Its IUPAC name is 9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline
PubChem CID53318548
Molecular FormulaC22H18ClN5S
Molecular Weight419.94 g/mol
Exact Mass419.10
IUPAC Name9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline
SMILESCc1cc2c3cc(Cl)ccc3nc(CSc3nc(-c4ccccc4)cn3C)n2n1
InChIInChI=1S/C22H18ClN5S/c1-14-10-20-17-11-16(23)8-9-18(17)24-21(28(20)26-14)13-29-22-25-19(12-27(22)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
InChIKeyPJVOPXRHYVUORG-UHFFFAOYSA-N
XLogP5.54
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline?
The IUPAC name of 9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline (CID 53318548) is 9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline.
What is the SMILES notation for 9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline?
The canonical SMILES for 9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline is Cc1cc2c3cc(Cl)ccc3nc(CSc3nc(-c4ccccc4)cn3C)n2n1.
What is the InChIKey of 9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline?
The InChIKey is PJVOPXRHYVUORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5S/c1-14-10-20-17-11-16(23)8-9-18(17)24-21(28(20)26-14)13-29-22-25-19(12-27(22)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3.
What are the key properties of 9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline?
9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline has a molecular weight of 419.94 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-methyl-5-[(1-methyl-4-phenylimidazol-2-yl)sulfanylmethyl]pyrazolo[1,5-c]quinazoline is sourced from PubChem (CID 53318548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).