6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

C33H29ClN4O4 — CID 97354079

IUPAC6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
SMILESCOc1ccc(OC)c([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C33H29ClN4O4/c1-39-23-12-15-29(40-2)25(18-23)28-19-27(21-10-14-30(41-3)31(16-21)42-4)37-38(28)33-35-26-13-11-22(34)17-24(26)32(36-33)20-8-6-5-7-9-20/h5-18,28H,19H2,1-4H3/t28-/m0/s1
InChIKeyURMIIYZXOTTZAJ-NDEPHWFRSA-N
MW581.07 g/mol
LogP7.34
Rot. Bonds8

About 6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (PubChem CID 97354079) has the molecular formula C33H29ClN4O4 and a molecular weight of 581.07 g/mol. Its IUPAC name is 6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.

Molecular Properties

Compound Name6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
PubChem CID97354079
Molecular FormulaC33H29ClN4O4
Molecular Weight581.07 g/mol
Exact Mass580.19
IUPAC Name6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
SMILESCOc1ccc(OC)c([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C33H29ClN4O4/c1-39-23-12-15-29(40-2)25(18-23)28-19-27(21-10-14-30(41-3)31(16-21)42-4)37-38(28)33-35-26-13-11-22(34)17-24(26)32(36-33)20-8-6-5-7-9-20/h5-18,28H,19H2,1-4H3/t28-/m0/s1
InChIKeyURMIIYZXOTTZAJ-NDEPHWFRSA-N
XLogP7.34
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 98257611
6-chloro-2-[(3R)-3-(2,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 98257508
2-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 71906211
2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 98326761
6-chloro-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3778309
6-chloro-2-[3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3448032
6-chloro-2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3658207
2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 41011325
6-chloro-2-[3-(furan-2-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3592681
6-chloro-2-[(3R)-3-(furan-2-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 41035430
6-chloro-2-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 25360474
2-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 4320040

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The IUPAC name of 6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (CID 97354079) is 6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.
What is the SMILES notation for 6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The canonical SMILES for 6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is COc1ccc(OC)c([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1.
What is the InChIKey of 6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The InChIKey is URMIIYZXOTTZAJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H29ClN4O4/c1-39-23-12-15-29(40-2)25(18-23)28-19-27(21-10-14-30(41-3)31(16-21)42-4)37-38(28)33-35-26-13-11-22(34)17-24(26)32(36-33)20-8-6-5-7-9-20/h5-18,28H,19H2,1-4H3/t28-/m0/s1.
What are the key properties of 6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline has a molecular weight of 581.07 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is sourced from PubChem (CID 97354079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).