1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide

C23H25BrN4O3 — CID 135652610

IUPAC1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCOc2ccc(-c3[nH]ncc3-c3ccc(Br)cc3)c(O)c2)CC1
InChIInChI=1S/C23H25BrN4O3/c24-17-3-1-15(2-4-17)20-14-26-27-22(20)19-6-5-18(13-21(19)29)31-12-11-28-9-7-16(8-10-28)23(25)30/h1-6,13-14,16,29H,7-12H2,(H2,25,30)(H,26,27)
InChIKeyKQBGXVCMFQDHMH-UHFFFAOYSA-N
MW485.38 g/mol
LogP3.79
Rot. Bonds7

About 1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide

1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide (PubChem CID 135652610) has the molecular formula C23H25BrN4O3 and a molecular weight of 485.38 g/mol. Its IUPAC name is 1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide
PubChem CID135652610
Molecular FormulaC23H25BrN4O3
Molecular Weight485.38 g/mol
Exact Mass484.11
IUPAC Name1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCOc2ccc(-c3[nH]ncc3-c3ccc(Br)cc3)c(O)c2)CC1
InChIInChI=1S/C23H25BrN4O3/c24-17-3-1-15(2-4-17)20-14-26-27-22(20)19-6-5-18(13-21(19)29)31-12-11-28-9-7-16(8-10-28)23(25)30/h1-6,13-14,16,29H,7-12H2,(H2,25,30)(H,26,27)
InChIKeyKQBGXVCMFQDHMH-UHFFFAOYSA-N
XLogP3.79
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide (CID 135652610) is 1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide is NC(=O)C1CCN(CCOc2ccc(-c3[nH]ncc3-c3ccc(Br)cc3)c(O)c2)CC1.
What is the InChIKey of 1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide?
The InChIKey is KQBGXVCMFQDHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O3/c24-17-3-1-15(2-4-17)20-14-26-27-22(20)19-6-5-18(13-21(19)29)31-12-11-28-9-7-16(8-10-28)23(25)30/h1-6,13-14,16,29H,7-12H2,(H2,25,30)(H,26,27).
What are the key properties of 1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide?
1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 485.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(4-bromophenyl)-1H-pyrazol-5-yl]-3-hydroxyphenoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 135652610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).