3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one

C30H45N5O — CID 21302210

IUPAC3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCCc1c(C(C)C)nc2n(c1=O)N=C(C(C)C)/C2=N/c1ccc(N(CC)CC)cc1C
InChIInChI=1S/C30H45N5O/c1-9-12-13-14-15-16-24-26(20(4)5)32-29-28(27(21(6)7)33-35(29)30(24)36)31-25-18-17-23(19-22(25)8)34(10-2)11-3/h17-21H,9-16H2,1-8H3/b31-28-
InChIKeyWHMNKLCCQQBMCG-PNOGMODKSA-N
MW491.72 g/mol
LogP7.03
Rot. Bonds12

About 3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one

3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21302210) has the molecular formula C30H45N5O and a molecular weight of 491.72 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21302210
Molecular FormulaC30H45N5O
Molecular Weight491.72 g/mol
Exact Mass491.36
IUPAC Name3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCCc1c(C(C)C)nc2n(c1=O)N=C(C(C)C)/C2=N/c1ccc(N(CC)CC)cc1C
InChIInChI=1S/C30H45N5O/c1-9-12-13-14-15-16-24-26(20(4)5)32-29-28(27(21(6)7)33-35(29)30(24)36)31-25-18-17-23(19-22(25)8)34(10-2)11-3/h17-21H,9-16H2,1-8H3/b31-28-
InChIKeyWHMNKLCCQQBMCG-PNOGMODKSA-N
XLogP7.03
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one (CID 21302210) is 3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one is CCCCCCCc1c(C(C)C)nc2n(c1=O)N=C(C(C)C)/C2=N/c1ccc(N(CC)CC)cc1C.
What is the InChIKey of 3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WHMNKLCCQQBMCG-PNOGMODKSA-N. The full InChI is InChI=1S/C30H45N5O/c1-9-12-13-14-15-16-24-26(20(4)5)32-29-28(27(21(6)7)33-35(29)30(24)36)31-25-18-17-23(19-22(25)8)34(10-2)11-3/h17-21H,9-16H2,1-8H3/b31-28-.
What are the key properties of 3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one?
3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 491.72 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21302210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).