5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide

C21H30N4O3 — CID 175950239

IUPAC5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
SMILESC[C@@H](c1ccccc1)N1NC(C)(C(N)=O)C=C1C(=O)NCCC1CCCOC1
InChIInChI=1S/C21H30N4O3/c1-15(17-8-4-3-5-9-17)25-18(13-21(2,24-25)20(22)27)19(26)23-11-10-16-7-6-12-28-14-16/h3-5,8-9,13,15-16,24H,6-7,10-12,14H2,1-2H3,(H2,22,27)(H,23,26)/t15-,16?,21?/m0/s1
InChIKeyLSTBCJNRBNREMB-FQWCMUAHSA-N
MW386.50 g/mol
LogP1.63
Rot. Bonds7

About 5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide

5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide (PubChem CID 175950239) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
PubChem CID175950239
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
SMILESC[C@@H](c1ccccc1)N1NC(C)(C(N)=O)C=C1C(=O)NCCC1CCCOC1
InChIInChI=1S/C21H30N4O3/c1-15(17-8-4-3-5-9-17)25-18(13-21(2,24-25)20(22)27)19(26)23-11-10-16-7-6-12-28-14-16/h3-5,8-9,13,15-16,24H,6-7,10-12,14H2,1-2H3,(H2,22,27)(H,23,26)/t15-,16?,21?/m0/s1
InChIKeyLSTBCJNRBNREMB-FQWCMUAHSA-N
XLogP1.63
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
CID 175950230
5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
CID 175950272
7-methyl-N-[2-[(3R)-oxan-3-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 126450640
N-[2-[(3S)-oxan-3-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide
CID 125438640
2-methyl-4-N-(2-morpholin-2-ylethyl)-6-(1-phenylethyl)-1H-pyridine-2,4-dicarboxamide
CID 151221473
N-[2-[(3S)-oxan-3-yl]ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 125441800
3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 136556483
N-[2-(oxan-3-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)benzamide
CID 122561785
N-[2-[(3R)-oxan-3-yl]ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 125434835
2-methyl-4-N-(2-piperidin-3-ylethyl)-1H-pyridine-2,4-dicarboxamide
CID 158730782
2-[methyl(oxan-3-ylmethyl)amino]-2-phenylacetohydrazide
CID 63707200
4-(3-hydroxy-3-methylbutyl)-N-[2-[(3S)-oxan-3-yl]ethyl]benzamide
CID 95874324

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide (CID 175950239) is 5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide is C[C@@H](c1ccccc1)N1NC(C)(C(N)=O)C=C1C(=O)NCCC1CCCOC1.
What is the InChIKey of 5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
The InChIKey is LSTBCJNRBNREMB-FQWCMUAHSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-15(17-8-4-3-5-9-17)25-18(13-21(2,24-25)20(22)27)19(26)23-11-10-16-7-6-12-28-14-16/h3-5,8-9,13,15-16,24H,6-7,10-12,14H2,1-2H3,(H2,22,27)(H,23,26)/t15-,16?,21?/m0/s1.
What are the key properties of 5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 175950239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).