3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one

C21H27N5O — CID 58584077

IUPAC3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C(C)C)nc2n(c1=O)N=C(C)/C2=N\c1ccc(N(C)C)cc1C
InChIInChI=1S/C21H27N5O/c1-8-16-18(12(2)3)23-20-19(14(5)24-26(20)21(16)27)22-17-10-9-15(25(6)7)11-13(17)4/h9-12H,8H2,1-7H3/b22-19+
InChIKeySKSVSHMLPFOCBU-ZBJSNUHESA-N
MW365.48 g/mol
LogP3.66
Rot. Bonds4

About 3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one

3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 58584077) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one
PubChem CID58584077
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C(C)C)nc2n(c1=O)N=C(C)/C2=N\c1ccc(N(C)C)cc1C
InChIInChI=1S/C21H27N5O/c1-8-16-18(12(2)3)23-20-19(14(5)24-26(20)21(16)27)22-17-10-9-15(25(6)7)11-13(17)4/h9-12H,8H2,1-7H3/b22-19+
InChIKeySKSVSHMLPFOCBU-ZBJSNUHESA-N
XLogP3.66
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.66
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one (CID 58584077) is 3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one is CCc1c(C(C)C)nc2n(c1=O)N=C(C)/C2=N\c1ccc(N(C)C)cc1C.
What is the InChIKey of 3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SKSVSHMLPFOCBU-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H27N5O/c1-8-16-18(12(2)3)23-20-19(14(5)24-26(20)21(16)27)22-17-10-9-15(25(6)7)11-13(17)4/h9-12H,8H2,1-7H3/b22-19+.
What are the key properties of 3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one?
3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 365.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-2-methylphenyl]imino-6-ethyl-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58584077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).