4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide

C27H31N5O3 — CID 20919809

IUPAC4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide
SMILESCCOc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C27H31N5O3/c1-4-35-23-14-12-21(13-15-23)16-17-28-24(33)11-8-18-31-27(34)26-25(19(2)29-31)20(3)32(30-26)22-9-6-5-7-10-22/h5-7,9-10,12-15H,4,8,11,16-18H2,1-3H3,(H,28,33)
InChIKeyDNVVNIBDYZBXPP-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.74
Rot. Bonds10

About 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide

4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide (PubChem CID 20919809) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide
PubChem CID20919809
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide
SMILESCCOc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C27H31N5O3/c1-4-35-23-14-12-21(13-15-23)16-17-28-24(33)11-8-18-31-27(34)26-25(19(2)29-31)20(3)32(30-26)22-9-6-5-7-10-22/h5-7,9-10,12-15H,4,8,11,16-18H2,1-3H3,(H,28,33)
InChIKeyDNVVNIBDYZBXPP-UHFFFAOYSA-N
XLogP3.74
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 10110536
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CID 10116752
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CID 10139899
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CID 22318549
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CID 23635500
CID 23635500
CID 23648151
CID 23648151
CID 23648155
CID 23648155
CID 25218466
CID 25218466
CID 10434349
CID 10434349
CID 44581199
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CID 44581362
CID 44581362
CID 44581593
CID 44581593

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide (CID 20919809) is 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide is CCOc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1.
What is the InChIKey of 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide?
The InChIKey is DNVVNIBDYZBXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-4-35-23-14-12-21(13-15-23)16-17-28-24(33)11-8-18-31-27(34)26-25(19(2)29-31)20(3)32(30-26)22-9-6-5-7-10-22/h5-7,9-10,12-15H,4,8,11,16-18H2,1-3H3,(H,28,33).
What are the key properties of 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide?
4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide has a molecular weight of 473.58 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 20919809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).