cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate

C20H23N5O3 — CID 44565803

IUPACcyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate
SMILESCc1cc(Nc2nn(C(C)C)c(=O)c3cc(C(=O)OCC4CC4)ccc23)n[nH]1
InChIInChI=1S/C20H23N5O3/c1-11(2)25-19(26)16-9-14(20(27)28-10-13-4-5-13)6-7-15(16)18(24-25)21-17-8-12(3)22-23-17/h6-9,11,13H,4-5,10H2,1-3H3,(H2,21,22,23,24)
InChIKeyISFCSFFXAIPUHG-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.32
Rot. Bonds6

About cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate

cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate (PubChem CID 44565803) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate
PubChem CID44565803
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Namecyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate
SMILESCc1cc(Nc2nn(C(C)C)c(=O)c3cc(C(=O)OCC4CC4)ccc23)n[nH]1
InChIInChI=1S/C20H23N5O3/c1-11(2)25-19(26)16-9-14(20(27)28-10-13-4-5-13)6-7-15(16)18(24-25)21-17-8-12(3)22-23-17/h6-9,11,13H,4-5,10H2,1-3H3,(H2,21,22,23,24)
InChIKeyISFCSFFXAIPUHG-UHFFFAOYSA-N
XLogP3.32
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate?
The IUPAC name of cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate (CID 44565803) is cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate?
The canonical SMILES for cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate is Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(C(=O)OCC4CC4)ccc23)n[nH]1.
What is the InChIKey of cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate?
The InChIKey is ISFCSFFXAIPUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-11(2)25-19(26)16-9-14(20(27)28-10-13-4-5-13)6-7-15(16)18(24-25)21-17-8-12(3)22-23-17/h6-9,11,13H,4-5,10H2,1-3H3,(H2,21,22,23,24).
What are the key properties of cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate?
cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3-propan-2-ylphthalazine-6-carboxylate is sourced from PubChem (CID 44565803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).