N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C18H23FN4O2 — CID 94101680

IUPACN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESC[C@H]1CN(CCNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C[C@H](C)O1
InChIInChI=1S/C18H23FN4O2/c1-12-10-23(11-13(2)25-12)8-7-20-18(24)17-9-16(21-22-17)14-3-5-15(19)6-4-14/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,20,24)(H,21,22)/t12-,13-/m0/s1
InChIKeyPKUUBPXMYNRSBA-STQMWFEESA-N
MW346.41 g/mol
LogP2.05
Rot. Bonds5

About N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 94101680) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID94101680
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC NameN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESC[C@H]1CN(CCNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C[C@H](C)O1
InChIInChI=1S/C18H23FN4O2/c1-12-10-23(11-13(2)25-12)8-7-20-18(24)17-9-16(21-22-17)14-3-5-15(19)6-4-14/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,20,24)(H,21,22)/t12-,13-/m0/s1
InChIKeyPKUUBPXMYNRSBA-STQMWFEESA-N
XLogP2.05
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870913
5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide
CID 71680628
US10022354, Example 183
CID 121279732
3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 145970598
N-(2-methoxyethyl)-1H-indazole-3-carboxamide
CID 2595305
1H-indazol-3-yl(morpholin-4-yl)methanone
CID 1505879
3-(2,4-difluorophenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide
CID 24178169
1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811418
2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24811420
5-(2-fluorophenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-indazole-3-carboxamide
CID 71714649
N-{[1-(2-methoxyethyl)pipendin-4-yl]methyl}-5-phenyl-1H-indazole-3-carboxamide
CID 89777945
3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127027677

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 94101680) is N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is C[C@H]1CN(CCNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C[C@H](C)O1.
What is the InChIKey of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is PKUUBPXMYNRSBA-STQMWFEESA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-12-10-23(11-13(2)25-12)8-7-20-18(24)17-9-16(21-22-17)14-3-5-15(19)6-4-14/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,20,24)(H,21,22)/t12-,13-/m0/s1.
What are the key properties of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 94101680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).