(7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid

C17H22N6O3 — CID 177302567

IUPAC(7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1[C@@H](C)CN(c1ncc(C(=O)N(C)C)cn1)C2
InChIInChI=1S/C17H22N6O3/c1-5-23-14-10(2)8-22(9-12(14)13(20-23)16(25)26)17-18-6-11(7-19-17)15(24)21(3)4/h6-7,10H,5,8-9H2,1-4H3,(H,25,26)/t10-/m0/s1
InChIKeyKOIPBSGYOIEUDB-JTQLQIEISA-N
MW358.40 g/mol
LogP1.22
Rot. Bonds4

About (7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid

(7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 177302567) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid
PubChem CID177302567
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1[C@@H](C)CN(c1ncc(C(=O)N(C)C)cn1)C2
InChIInChI=1S/C17H22N6O3/c1-5-23-14-10(2)8-22(9-12(14)13(20-23)16(25)26)17-18-6-11(7-19-17)15(24)21(3)4/h6-7,10H,5,8-9H2,1-4H3,(H,25,26)/t10-/m0/s1
InChIKeyKOIPBSGYOIEUDB-JTQLQIEISA-N
XLogP1.22
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(1H-imidazol-1-yl)propanoyl]-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56708549
(7S)-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-1-propan-2-yl-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 177302591
(7R)-5-[5-(dimethylcarbamoyl)-2-pyridinyl]-1-propan-2-yl-7-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 177302863
5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 137335186
5-(5-fluoro-4-methoxypyrimidin-2-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 137335537
5-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 154564026
2-Methyl-4-[1-(1H-pyrazol-4-ylcarbonyl)-4-piperidyl]-5-pyrimidinecarboxylic acid
CID 132331937
4-[5-Cyano-2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid
CID 155227567
4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid
CID 155386986
5-[[1-[3-(Dimethylamino)propyl]pyrazol-4-yl]methyl]pyrimidine-4-carboxylic acid
CID 157587258
5-[(1-Methylpyrazol-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 159895965
(6R)-6-methyl-2-[(2R)-1-[1-(2-prop-1-en-2-ylpyrimidin-5-yl)ethylamino]propan-2-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 167221026

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid?
The IUPAC name of (7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid (CID 177302567) is (7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid.
What is the SMILES notation for (7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid?
The canonical SMILES for (7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid is CCn1nc(C(=O)O)c2c1[C@@H](C)CN(c1ncc(C(=O)N(C)C)cn1)C2.
What is the InChIKey of (7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid?
The InChIKey is KOIPBSGYOIEUDB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22N6O3/c1-5-23-14-10(2)8-22(9-12(14)13(20-23)16(25)26)17-18-6-11(7-19-17)15(24)21(3)4/h6-7,10H,5,8-9H2,1-4H3,(H,25,26)/t10-/m0/s1.
What are the key properties of (7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid?
(7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-1-ethyl-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 177302567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).