2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde

C18H18N4O2 — CID 171817438

IUPAC2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
SMILESCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC=O)c12
InChIInChI=1S/C18H18N4O2/c1-4-13-7-14(15-9-19-12(3)20-10-15)8-16-17(11(2)24)21-22(5-6-23)18(13)16/h6-10H,4-5H2,1-3H3
InChIKeyRZFNBKZUSFTCPN-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.77
Rot. Bonds5

About 2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde

2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde (PubChem CID 171817438) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
PubChem CID171817438
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
SMILESCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC=O)c12
InChIInChI=1S/C18H18N4O2/c1-4-13-7-14(15-9-19-12(3)20-10-15)8-16-17(11(2)24)21-22(5-6-23)18(13)16/h6-10H,4-5H2,1-3H3
InChIKeyRZFNBKZUSFTCPN-UHFFFAOYSA-N
XLogP2.77
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
CID 166697065
1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone
CID 146415639
[3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate
CID 171817553
1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone
CID 166767189
tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 142420387
2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
CID 135319097
(2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide
CID 167213333
2-[3-(2-azaspiro[3.3]heptane-2-carbonyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid
CID 135318489
2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 126623404
7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide
CID 158837451
(1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166767307
(12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one
CID 167686699

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde?
The IUPAC name of 2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde (CID 171817438) is 2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde is CCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC=O)c12.
What is the InChIKey of 2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde?
The InChIKey is RZFNBKZUSFTCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-4-13-7-14(15-9-19-12(3)20-10-15)8-16-17(11(2)24)21-22(5-6-23)18(13)16/h6-10H,4-5H2,1-3H3.
What are the key properties of 2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde?
2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde has a molecular weight of 322.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde is sourced from PubChem (CID 171817438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).