[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone

C17H21ClN4O2 — CID 95607033

IUPAC[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)CC1
InChIInChI=1S/C17H21ClN4O2/c1-12(23)11-21-5-7-22(8-6-21)17(24)16-10-15(19-20-16)13-3-2-4-14(18)9-13/h2-4,9-10,12,23H,5-8,11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyAWVBGTFYZZRHOH-LBPRGKRZSA-N
MW348.83 g/mol
LogP1.87
Rot. Bonds4

About [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone

[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone (PubChem CID 95607033) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
PubChem CID95607033
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)CC1
InChIInChI=1S/C17H21ClN4O2/c1-12(23)11-21-5-7-22(8-6-21)17(24)16-10-15(19-20-16)13-3-2-4-14(18)9-13/h2-4,9-10,12,23H,5-8,11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyAWVBGTFYZZRHOH-LBPRGKRZSA-N
XLogP1.87
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 46920429
[4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46413180
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514998
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 46446368
(2,5-dichlorophenyl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337497
(4-chlorophenyl)-[4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910980
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618
ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 46920428
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20906504
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
[2-(3-chlorophenyl)cyclopropyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779940
2-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 39457294

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone (CID 95607033) is [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone is C[C@H](O)CN1CCN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)CC1.
What is the InChIKey of [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
The InChIKey is AWVBGTFYZZRHOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-12(23)11-21-5-7-22(8-6-21)17(24)16-10-15(19-20-16)13-3-2-4-14(18)9-13/h2-4,9-10,12,23H,5-8,11H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 348.83 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95607033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).