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

C30H45N5O — CID 123825301

IUPAC5-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
SMILESC/C=C(\C)c1[nH]n2c(=O)c(CCCCC)c(C(C)CC)nc2c1Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C30H45N5O/c1-9-14-15-16-24-26(20(6)10-2)32-29-28(27(21(7)11-3)33-35(29)30(24)36)31-25-18-17-23(19-22(25)8)34(12-4)13-5/h11,17-20,31,33H,9-10,12-16H2,1-8H3/b21-11+
InChIKeyYTXKMPOMXNONKO-SRZZPIQSSA-N
MW491.72 g/mol
LogP7.59
Rot. Bonds12

About 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

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 (PubChem CID 123825301) has the molecular formula C30H45N5O and a molecular weight of 491.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID123825301
Molecular FormulaC30H45N5O
Molecular Weight491.72 g/mol
Exact Mass491.36
IUPAC Name5-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
SMILESC/C=C(\C)c1[nH]n2c(=O)c(CCCCC)c(C(C)CC)nc2c1Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C30H45N5O/c1-9-14-15-16-24-26(20(6)10-2)32-29-28(27(21(7)11-3)33-35(29)30(24)36)31-25-18-17-23(19-22(25)8)34(12-4)13-5/h11,17-20,31,33H,9-10,12-16H2,1-8H3/b21-11+
InChIKeyYTXKMPOMXNONKO-SRZZPIQSSA-N
XLogP7.59
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 91056202
(2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123152602
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
2-[4-(diethylamino)-2-methylanilino]-4-methyl-1H-pyrimidin-6-one
CID 136779231
3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
CID 21302210
(2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123502208
3-[4-(diethylamino)-2-methylphenyl]imino-2-methyl-5-propan-2-yl-6-propylpyrazolo[1,5-a]pyrimidin-7-one
CID 58584033
6-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one;3-[4-(diethylamino)-2-methylphenyl]imino-2,5-di(propan-2-yl)-6-propylpyrazolo[1,5-a]pyrimidin-7-one;3-[4-(diethylamino)-2-methylphenyl]imino-6-pentyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one;3-[4-(diethylamino)-2-methylphenyl]imino-2,5,6-tri(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
CID 159900536
3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 91471108
3-[4-(diethylamino)-2-methylanilino]-4H-1,2,4-triazin-5-one
CID 136779233
1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]pentanamide
CID 113001639

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C)c1[nH]n2c(=O)c(CCCCC)c(C(C)CC)nc2c1Nc1ccc(N(CC)CC)cc1C.
What is the InChIKey of 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?
The InChIKey is YTXKMPOMXNONKO-SRZZPIQSSA-N. The full InChI is InChI=1S/C30H45N5O/c1-9-14-15-16-24-26(20(6)10-2)32-29-28(27(21(7)11-3)33-35(29)30(24)36)31-25-18-17-23(19-22(25)8)34(12-4)13-5/h11,17-20,31,33H,9-10,12-16H2,1-8H3/b21-11+.
What are the key properties of 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?
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 has a molecular weight of 491.72 g/mol, XLogP of 7.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123825301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).