(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide

C21H26N6O2 — CID 129479141

IUPAC(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1C(=O)N[C@@H](C)c1nncn1C
InChIInChI=1S/C21H26N6O2/c1-13-18(15(3)27(25-13)16-8-6-5-7-9-16)19-17(10-11-29-19)21(28)23-14(2)20-24-22-12-26(20)4/h5-9,12,14,17,19H,10-11H2,1-4H3,(H,23,28)/t14-,17-,19-/m0/s1
InChIKeyVWSPOAQXICTFOK-FNHZYXHNSA-N
MW394.48 g/mol
LogP2.57
Rot. Bonds5

About (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide

(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide (PubChem CID 129479141) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide
PubChem CID129479141
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1C(=O)N[C@@H](C)c1nncn1C
InChIInChI=1S/C21H26N6O2/c1-13-18(15(3)27(25-13)16-8-6-5-7-9-16)19-17(10-11-29-19)21(28)23-14(2)20-24-22-12-26(20)4/h5-9,12,14,17,19H,10-11H2,1-4H3,(H,23,28)/t14-,17-,19-/m0/s1
InChIKeyVWSPOAQXICTFOK-FNHZYXHNSA-N
XLogP2.57
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-N-(1,5-dimethyl-2-oxo-3-pyridinyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxolane-3-carboxamide
CID 128973917
(2S,3S)-N-[(1R)-1-pyridin-3-ylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)oxolane-3-carboxamide
CID 129327246
(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(methoxymethyl)phenyl]oxolane-3-carboxamide
CID 128966194
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867814
4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114390593
(4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide
CID 99701345
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94047977
cis-(1S,2R)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 124859937
(2S,3S)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxolane-3-carboxamide
CID 129326780
(2S,3S)-N-(2,6-dimethyl-3-pyridinyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolane-3-carboxamide
CID 128972023
2-cyclopropyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]guanidine
CID 62364865
(2S,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolane-3-carboxylic acid
CID 86812166

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide (CID 129479141) is (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1C(=O)N[C@@H](C)c1nncn1C.
What is the InChIKey of (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide?
The InChIKey is VWSPOAQXICTFOK-FNHZYXHNSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13-18(15(3)27(25-13)16-8-6-5-7-9-16)19-17(10-11-29-19)21(28)23-14(2)20-24-22-12-26(20)4/h5-9,12,14,17,19H,10-11H2,1-4H3,(H,23,28)/t14-,17-,19-/m0/s1.
What are the key properties of (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide?
(2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-3-carboxamide is sourced from PubChem (CID 129479141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).