5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H29N5O — CID 91237802

IUPAC5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=c1[nH]n2c(=O)c(C)c(C3CCCCC3)nc2/c1=N/c1ccc(N(C)C)cc1C
InChIInChI=1S/C23H29N5O/c1-14-13-18(27(4)5)11-12-19(14)24-21-16(3)26-28-22(21)25-20(15(2)23(28)29)17-9-7-6-8-10-17/h11-13,17,26H,3,6-10H2,1-2,4-5H3/b24-21+
InChIKeyYDHVSVVDMODQJV-DARPEHSRSA-N
MW391.52 g/mol
LogP3.11
Rot. Bonds3

About 5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 91237802) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID91237802
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=c1[nH]n2c(=O)c(C)c(C3CCCCC3)nc2/c1=N/c1ccc(N(C)C)cc1C
InChIInChI=1S/C23H29N5O/c1-14-13-18(27(4)5)11-12-19(14)24-21-16(3)26-28-22(21)25-20(15(2)23(28)29)17-9-7-6-8-10-17/h11-13,17,26H,3,6-10H2,1-2,4-5H3/b24-21+
InChIKeyYDHVSVVDMODQJV-DARPEHSRSA-N
XLogP3.11
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 91237802) is 5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one is C=c1[nH]n2c(=O)c(C)c(C3CCCCC3)nc2/c1=N/c1ccc(N(C)C)cc1C.
What is the InChIKey of 5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YDHVSVVDMODQJV-DARPEHSRSA-N. The full InChI is InChI=1S/C23H29N5O/c1-14-13-18(27(4)5)11-12-19(14)24-21-16(3)26-28-22(21)25-20(15(2)23(28)29)17-9-7-6-8-10-17/h11-13,17,26H,3,6-10H2,1-2,4-5H3/b24-21+.
What are the key properties of 5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 391.52 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91237802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).