6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C29H43N5O — CID 91056202

IUPAC6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCCC=Cc1[nH]n2c(=O)c(CCCC)c(CCC)nc2c1Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C29H43N5O/c1-7-12-14-17-26-27(30-24-19-18-22(20-21(24)6)33(10-4)11-5)28-31-25(15-9-3)23(16-13-8-2)29(35)34(28)32-26/h14,17-20,30,32H,7-13,15-16H2,1-6H3
InChIKeyVUCDRILNQJUXNI-UHFFFAOYSA-N
MW477.70 g/mol
LogP7.03
Rot. Bonds13

About 6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 91056202) has the molecular formula C29H43N5O and a molecular weight of 477.70 g/mol. Its IUPAC name is 6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID91056202
Molecular FormulaC29H43N5O
Molecular Weight477.70 g/mol
Exact Mass477.35
IUPAC Name6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCCC=Cc1[nH]n2c(=O)c(CCCC)c(CCC)nc2c1Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C29H43N5O/c1-7-12-14-17-26-27(30-24-19-18-22(20-21(24)6)33(10-4)11-5)28-31-25(15-9-3)23(16-13-8-2)29(35)34(28)32-26/h14,17-20,30,32H,7-13,15-16H2,1-6H3
InChIKeyVUCDRILNQJUXNI-UHFFFAOYSA-N
XLogP7.03
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-butan-2-yl-2-[(E)-but-2-en-2-yl]-3-[4-(diethylamino)-2-methylanilino]-6-pentyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123825301
(2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123502208
2-[4-(diethylamino)-2-methylanilino]-4-methyl-1H-pyrimidin-6-one
CID 136779231
2-[4-(diethylamino)-2-methylanilino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779228
3-[4-(diethylamino)-2-methylanilino]-4H-1,2,4-triazin-5-one
CID 136779233
4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine
CID 123590614
4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine
CID 112945940
4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914804
2-[4-(diethylamino)-2-methylanilino]-4-phenyl-1H-pyrimidin-6-one
CID 136779229
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]pentanamide
CID 113001639
4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888796
4-N,4-N-diethyl-2-methyl-1-N-(3-piperazin-1-yl-1,2,4-thiadiazol-5-yl)benzene-1,4-diamine
CID 59443429

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 91056202) is 6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCCC=Cc1[nH]n2c(=O)c(CCCC)c(CCC)nc2c1Nc1ccc(N(CC)CC)cc1C.
What is the InChIKey of 6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VUCDRILNQJUXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O/c1-7-12-14-17-26-27(30-24-19-18-22(20-21(24)6)33(10-4)11-5)28-31-25(15-9-3)23(16-13-8-2)29(35)34(28)32-26/h14,17-20,30,32H,7-13,15-16H2,1-6H3.
What are the key properties of 6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 477.70 g/mol, XLogP of 7.03, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91056202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).