(2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol

C30H35N7O — CID 137054201

IUPAC(2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol
SMILESCC/C(C)=C(C)/C(=C(/C)O)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CC)n4)nc2-3)cc1
InChIInChI=1S/C30H35N7O/c1-7-18(3)19(4)26(20(5)38)21-9-11-22(12-10-21)29-27-24(34-36(29)6)14-13-23-17-31-30(33-28(23)27)32-25-15-16-37(8-2)35-25/h9-12,15-17,38H,7-8,13-14H2,1-6H3,(H,31,32,33,35)/b19-18+,26-20+
InChIKeyYUSUGFFUAVRRJD-KWPJCOBASA-N
MW509.66 g/mol
LogP6.64
Rot. Bonds7

About (2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol

(2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol (PubChem CID 137054201) has the molecular formula C30H35N7O and a molecular weight of 509.66 g/mol. Its IUPAC name is (2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol.

Molecular Properties

Compound Name(2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol
PubChem CID137054201
Molecular FormulaC30H35N7O
Molecular Weight509.66 g/mol
Exact Mass509.29
IUPAC Name(2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol
SMILESCC/C(C)=C(C)/C(=C(/C)O)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CC)n4)nc2-3)cc1
InChIInChI=1S/C30H35N7O/c1-7-18(3)19(4)26(20(5)38)21-9-11-22(12-10-21)29-27-24(34-36(29)6)14-13-23-17-31-30(33-28(23)27)32-25-15-16-37(8-2)35-25/h9-12,15-17,38H,7-8,13-14H2,1-6H3,(H,31,32,33,35)/b19-18+,26-20+
InChIKeyYUSUGFFUAVRRJD-KWPJCOBASA-N
XLogP6.64
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol?
The IUPAC name of (2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol (CID 137054201) is (2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol.
What is the SMILES notation for (2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol?
The canonical SMILES for (2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol is CC/C(C)=C(C)/C(=C(/C)O)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CC)n4)nc2-3)cc1.
What is the InChIKey of (2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol?
The InChIKey is YUSUGFFUAVRRJD-KWPJCOBASA-N. The full InChI is InChI=1S/C30H35N7O/c1-7-18(3)19(4)26(20(5)38)21-9-11-22(12-10-21)29-27-24(34-36(29)6)14-13-23-17-31-30(33-28(23)27)32-25-15-16-37(8-2)35-25/h9-12,15-17,38H,7-8,13-14H2,1-6H3,(H,31,32,33,35)/b19-18+,26-20+.
What are the key properties of (2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol?
(2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol has a molecular weight of 509.66 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-[4-[2-[(1-ethylpyrazol-3-yl)amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]-4,5-dimethylhepta-2,4-dien-2-ol is sourced from PubChem (CID 137054201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).