(1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone

C20H33N3O2 — CID 129447475

IUPAC(1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone
SMILESCCc1c(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)cnn1C(C)(C)C
InChIInChI=1S/C20H33N3O2/c1-5-16-15(13-21-23(16)20(2,3)4)19(25)22-12-8-10-17(22)14-9-6-7-11-18(14)24/h13-14,17-18,24H,5-12H2,1-4H3/t14-,17+,18+/m0/s1
InChIKeyOHXIOJAEVXVVHB-BMGDILEWSA-N
MW347.50 g/mol
LogP3.36
Rot. Bonds3

About (1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone

(1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone (PubChem CID 129447475) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is (1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone
PubChem CID129447475
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name(1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone
SMILESCCc1c(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)cnn1C(C)(C)C
InChIInChI=1S/C20H33N3O2/c1-5-16-15(13-21-23(16)20(2,3)4)19(25)22-12-8-10-17(22)14-9-6-7-11-18(14)24/h13-14,17-18,24H,5-12H2,1-4H3/t14-,17+,18+/m0/s1
InChIKeyOHXIOJAEVXVVHB-BMGDILEWSA-N
XLogP3.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone
CID 100701114
(3-ethyl-4-pyridinyl)-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]methanone
CID 128964092
(3-ethyl-1-methylpyrazol-4-yl)-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]methanone
CID 102810898
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone
CID 125146165
[4-(1-aminoethyl)piperidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone
CID 119518724
(1-tert-butyl-5-ethylpyrazol-4-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646155
tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate
CID 124885609
[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103120402
(1-tert-butyl-5-ethylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637028
2-hydroxy-1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 129449015
[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 100699782
[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 79546610

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone (CID 129447475) is (1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone is CCc1c(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)cnn1C(C)(C)C.
What is the InChIKey of (1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone?
The InChIKey is OHXIOJAEVXVVHB-BMGDILEWSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-5-16-15(13-21-23(16)20(2,3)4)19(25)22-12-8-10-17(22)14-9-6-7-11-18(14)24/h13-14,17-18,24H,5-12H2,1-4H3/t14-,17+,18+/m0/s1.
What are the key properties of (1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone?
(1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone has a molecular weight of 347.50 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-5-ethylpyrazol-4-yl)-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129447475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).