5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine

C22H31N5 — CID 163769091

IUPAC5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC/C=C(\C=N\C)CNC1=CC(C2=CC=CCC2)Nc2c(C(C)C)cnn21
InChIInChI=1S/C22H31N5/c1-5-9-17(13-23-4)14-24-21-12-20(18-10-7-6-8-11-18)26-22-19(16(2)3)15-25-27(21)22/h6-7,9-10,12-13,15-16,20,24,26H,5,8,11,14H2,1-4H3/b17-9+,23-13+
InChIKeyMEWKYMVOHZSFOE-XDLMDWPASA-N
MW365.53 g/mol
LogP4.50
Rot. Bonds7

About 5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine

5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 163769091) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID163769091
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC Name5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC/C=C(\C=N\C)CNC1=CC(C2=CC=CCC2)Nc2c(C(C)C)cnn21
InChIInChI=1S/C22H31N5/c1-5-9-17(13-23-4)14-24-21-12-20(18-10-7-6-8-11-18)26-22-19(16(2)3)15-25-27(21)22/h6-7,9-10,12-13,15-16,20,24,26H,5,8,11,14H2,1-4H3/b17-9+,23-13+
InChIKeyMEWKYMVOHZSFOE-XDLMDWPASA-N
XLogP4.50
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine
CID 142866690
ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866716
5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866717
1-(5-Amino-1-propan-2-ylpyrazol-4-yl)cyclohexa-3,5-diene-1,2,4-triamine
CID 69727889
(3E,7E)-3,15-dimethyl-2,9,14,15-tetrazabicyclo[10.3.0]pentadeca-1(12),3,7,13-tetraene
CID 137200370
ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866595
1-ethenyl-3-ethynylcyclohexa-1,3-diene;N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine
CID 143090582
N-(1-cyclopropylpropan-2-yl)cyclohexanamine;N'-[(1Z)-3-[1-methyl-5-(methylamino)pyrazol-4-yl]buta-1,3-dienyl]ethanimidamide
CID 143574862
ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine
CID 144717413
7-methylidene-6-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 144917454
2-(5-Amino-1-propan-2-ylpyrazol-4-yl)cyclohexa-3,5-diene-1,2,4-triamine
CID 154494064
(Z)-N-methyl-2-(5-methyl-7-methylidene-6-propan-2-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)but-2-en-1-imine
CID 155445696

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine (CID 163769091) is 5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine is CC/C=C(\C=N\C)CNC1=CC(C2=CC=CCC2)Nc2c(C(C)C)cnn21.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MEWKYMVOHZSFOE-XDLMDWPASA-N. The full InChI is InChI=1S/C22H31N5/c1-5-9-17(13-23-4)14-24-21-12-20(18-10-7-6-8-11-18)26-22-19(16(2)3)15-25-27(21)22/h6-7,9-10,12-13,15-16,20,24,26H,5,8,11,14H2,1-4H3/b17-9+,23-13+.
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine?
5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 365.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 163769091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).