N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide

C20H22N6O2 — CID 99741396

IUPACN-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cnccn4)C3)n[nH]2)cc1
InChIInChI=1S/C20H22N6O2/c1-28-16-6-4-14(5-7-16)17-11-19(25-24-17)26-10-2-3-15(13-26)23-20(27)18-12-21-8-9-22-18/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,23,27)(H,24,25)/t15-/m0/s1
InChIKeyFHQHWIXZUGXJPL-HNNXBMFYSA-N
MW378.44 g/mol
LogP2.27
Rot. Bonds5

About N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide

N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide (PubChem CID 99741396) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide
PubChem CID99741396
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cnccn4)C3)n[nH]2)cc1
InChIInChI=1S/C20H22N6O2/c1-28-16-6-4-14(5-7-16)17-11-19(25-24-17)26-10-2-3-15(13-26)23-20(27)18-12-21-8-9-22-18/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,23,27)(H,24,25)/t15-/m0/s1
InChIKeyFHQHWIXZUGXJPL-HNNXBMFYSA-N
XLogP2.27
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide (CID 99741396) is N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide is COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cnccn4)C3)n[nH]2)cc1.
What is the InChIKey of N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is FHQHWIXZUGXJPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-28-16-6-4-14(5-7-16)17-11-19(25-24-17)26-10-2-3-15(13-26)23-20(27)18-12-21-8-9-22-18/h4-9,11-12,15H,2-3,10,13H2,1H3,(H,23,27)(H,24,25)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide?
N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 99741396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).