[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C27H29N5O4 — CID 4021384

IUPAC[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C27H29N5O4/c1-5-15-31-25(34)20-14-10-9-13-19(20)24(30-31)26(35)36-17-23(33)28-22-16-21(27(2,3)4)29-32(22)18-11-7-6-8-12-18/h6-14,16H,5,15,17H2,1-4H3,(H,28,33)
InChIKeyPZFQHVHFIGDUCH-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.09
Rot. Bonds7

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 4021384) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID4021384
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C27H29N5O4/c1-5-15-31-25(34)20-14-10-9-13-19(20)24(30-31)26(35)36-17-23(33)28-22-16-21(27(2,3)4)29-32(22)18-11-7-6-8-12-18/h6-14,16H,5,15,17H2,1-4H3,(H,28,33)
InChIKeyPZFQHVHFIGDUCH-UHFFFAOYSA-N
XLogP4.09
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4783344
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 7793614
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55365903
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648444
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 4855757
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602915
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 7696915

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 4021384) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is PZFQHVHFIGDUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-5-15-31-25(34)20-14-10-9-13-19(20)24(30-31)26(35)36-17-23(33)28-22-16-21(27(2,3)4)29-32(22)18-11-7-6-8-12-18/h6-14,16H,5,15,17H2,1-4H3,(H,28,33).
What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 4021384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).