JICKWPQJNHVENC-NSHDSACASA-N

Name: JICKWPQJNHVENC-NSHDSACASA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₃N₅O₄ — CID 136597021

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

SMILESCc1ccc(-c2n[nH]c(=O)[nH]2)nc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1

InChIInChI=1S/C17H23N5O4/c1-10-5-6-12(13-19-15(23)21-20-13)18-14(10)25-11-7-8-22(9-11)16(24)26-17(2,3)4/h5-6,11H,7-9H2,1-4H3,(H2,19,20,21,23)/t11-/m0/s1

InChIKeyJICKWPQJNHVENC-NSHDSACASA-N

MW361.40 g/mol

LogP1.86

Rot. Bonds3

About JICKWPQJNHVENC-NSHDSACASA-N

JICKWPQJNHVENC-NSHDSACASA-N (PubChem CID 136597021) has the molecular formula C₁₇H₂₃N₅O₄ and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	JICKWPQJNHVENC-NSHDSACASA-N
PubChem CID	136597021
Molecular Formula	C₁₇H₂₃N₅O₄
Molecular Weight	361.40 g/mol
Exact Mass	361.18
IUPAC Name	tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILES	Cc1ccc(-c2n[nH]c(=O)[nH]2)nc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChI	InChI=1S/C17H23N5O4/c1-10-5-6-12(13-19-15(23)21-20-13)18-14(10)25-11-7-8-22(9-11)16(24)26-17(2,3)4/h5-6,11H,7-9H2,1-4H3,(H2,19,20,21,23)/t11-/m0/s1
InChIKey	JICKWPQJNHVENC-NSHDSACASA-N
XLogP	1.86
TPSA	113.20 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.40
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of JICKWPQJNHVENC-NSHDSACASA-N?

The IUPAC name of JICKWPQJNHVENC-NSHDSACASA-N (CID 136597021) is tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for JICKWPQJNHVENC-NSHDSACASA-N?

The canonical SMILES for JICKWPQJNHVENC-NSHDSACASA-N is Cc1ccc(-c2n[nH]c(=O)[nH]2)nc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of JICKWPQJNHVENC-NSHDSACASA-N?

The InChIKey is JICKWPQJNHVENC-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N5O4/c1-10-5-6-12(13-19-15(23)21-20-13)18-14(10)25-11-7-8-22(9-11)16(24)26-17(2,3)4/h5-6,11H,7-9H2,1-4H3,(H2,19,20,21,23)/t11-/m0/s1.

What are the key properties of JICKWPQJNHVENC-NSHDSACASA-N?

JICKWPQJNHVENC-NSHDSACASA-N has a molecular weight of 361.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for JICKWPQJNHVENC-NSHDSACASA-N is sourced from PubChem (CID 136597021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 136597021 — identifiers, structure, computed properties (public domain)

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