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

C19H29N5 — CID 143090583

IUPACN'-[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
SMILESC/C=C\C=C/C(C)=C/C1=Nc2c(CC)cnn2C(NCCNC)C1
InChIInChI=1S/C19H29N5/c1-5-7-8-9-15(3)12-17-13-18(21-11-10-20-4)24-19(23-17)16(6-2)14-22-24/h5,7-9,12,14,18,20-21H,6,10-11,13H2,1-4H3/b7-5-,9-8-,15-12+
InChIKeyUVTNNZJXMYDRAO-RJMYDWNSSA-N
MW327.48 g/mol
LogP3.31
Rot. Bonds8

About 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

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 (PubChem CID 143090583) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID143090583
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC NameN'-[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
SMILESC/C=C\C=C/C(C)=C/C1=Nc2c(CC)cnn2C(NCCNC)C1
InChIInChI=1S/C19H29N5/c1-5-7-8-9-15(3)12-17-13-18(21-11-10-20-4)24-19(23-17)16(6-2)14-22-24/h5,7-9,12,14,18,20-21H,6,10-11,13H2,1-4H3/b7-5-,9-8-,15-12+
InChIKeyUVTNNZJXMYDRAO-RJMYDWNSSA-N
XLogP3.31
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 137200370
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-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine;6-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohepta-1,3-diene
CID 143441839
(1E)-N-(4-ethanimidoyl-1-methylpyrazol-5-yl)methanimidoyl chloride;4-methylcyclohexa-1,5-dien-1-amine
CID 144074778
ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine
CID 144717413
ethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 144807180
(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
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
4-[(3E)-4-aminopenta-1,3-dien-2-yl]-1-[(E)-2-piperazin-1-ylprop-1-enyl]pyrazol-5-amine
CID 169813157
1-ethyl-4,6,6-trimethyl-7H-pyrazolo[5,4-b]pyridine
CID 136756530
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine
CID 143441840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 143090583) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C=C/C(C)=C/C1=Nc2c(CC)cnn2C(NCCNC)C1.
What is the InChIKey of 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?
The InChIKey is UVTNNZJXMYDRAO-RJMYDWNSSA-N. The full InChI is InChI=1S/C19H29N5/c1-5-7-8-9-15(3)12-17-13-18(21-11-10-20-4)24-19(23-17)16(6-2)14-22-24/h5,7-9,12,14,18,20-21H,6,10-11,13H2,1-4H3/b7-5-,9-8-,15-12+.
What are the key properties of 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?
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 has a molecular weight of 327.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143090583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).