5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide

C21H31N5O3 — CID 175950230

IUPAC5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
SMILESC[C@@H](c1ccccc1)N1NC(C)(C(N)=O)C=C1C(=O)NCCC1CN(C)CCO1
InChIInChI=1S/C21H31N5O3/c1-15(16-7-5-4-6-8-16)26-18(13-21(2,24-26)20(22)28)19(27)23-10-9-17-14-25(3)11-12-29-17/h4-8,13,15,17,24H,9-12,14H2,1-3H3,(H2,22,28)(H,23,27)/t15-,17?,21?/m0/s1
InChIKeyPZJAIDVHEDCVCR-NNDYNSRJSA-N
MW401.51 g/mol
LogP0.53
Rot. Bonds7

About 5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide

5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide (PubChem CID 175950230) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
PubChem CID175950230
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
SMILESC[C@@H](c1ccccc1)N1NC(C)(C(N)=O)C=C1C(=O)NCCC1CN(C)CCO1
InChIInChI=1S/C21H31N5O3/c1-15(16-7-5-4-6-8-16)26-18(13-21(2,24-26)20(22)28)19(27)23-10-9-17-14-25(3)11-12-29-17/h4-8,13,15,17,24H,9-12,14H2,1-3H3,(H2,22,28)(H,23,27)/t15-,17?,21?/m0/s1
InChIKeyPZJAIDVHEDCVCR-NNDYNSRJSA-N
XLogP0.53
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-N-[2-(oxan-3-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
CID 175950239
5-methyl-3-N-(oxan-2-ylmethyl)-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide
CID 175950272
N-[2-(4-methylmorpholin-2-yl)ethyl]-4-propan-2-ylbenzamide
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1-benzyl-3-[2-(4-methylmorpholin-2-yl)ethyl]urea
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2-methyl-4-N-(2-morpholin-2-ylethyl)-6-(1-phenylethyl)-1H-pyridine-2,4-dicarboxamide
CID 151221473
N-[2-(4-methylmorpholin-2-yl)ethyl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 56701471
2-(2-methoxyphenoxy)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide
CID 110709914
N-[2-(4-methylmorpholin-2-yl)ethyl]-4-pyrrol-1-ylbenzamide
CID 110741493
3-chloro-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide
CID 110709908
N-[(4-methylmorpholin-2-yl)methyl]-3,3-diphenylpropanamide
CID 49094292
3,4-difluoro-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide
CID 110709915
N-[2-[(2S)-4-methylmorpholin-2-yl]ethyl]-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 95197355

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide (CID 175950230) is 5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide is C[C@@H](c1ccccc1)N1NC(C)(C(N)=O)C=C1C(=O)NCCC1CN(C)CCO1.
What is the InChIKey of 5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
The InChIKey is PZJAIDVHEDCVCR-NNDYNSRJSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-15(16-7-5-4-6-8-16)26-18(13-21(2,24-26)20(22)28)19(27)23-10-9-17-14-25(3)11-12-29-17/h4-8,13,15,17,24H,9-12,14H2,1-3H3,(H2,22,28)(H,23,27)/t15-,17?,21?/m0/s1.
What are the key properties of 5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide?
5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide has a molecular weight of 401.51 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-[(1S)-1-phenylethyl]-1H-pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 175950230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).