3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide

C45H44N10O4 — CID 157352703

IUPAC3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
SMILESCCn1nc(-c2cccc(C#N)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1.Cn1nc(-c2cccc(C#N)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1
InChIInChI=1S/C23H23N5O2.C22H21N5O2/c1-2-28-21(13-20(27-28)18-5-3-4-16(12-18)14-24)23(29)26-19-8-6-17(7-9-19)22-15-25-10-11-30-22;1-27-20(12-19(26-27)17-4-2-3-15(11-17)13-23)22(28)25-18-7-5-16(6-8-18)21-14-24-9-10-29-21/h3-9,12-13,22,25H,2,10-11,15H2,1H3,(H,26,29);2-8,11-12,21,24H,9-10,14H2,1H3,(H,25,28)/t22-;21-/m11/s1
InChIKeyBHSLBGOWHDKHKN-FRQDGDBPSA-N
MW788.91 g/mol
LogP6.23
Rot. Bonds9

About 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide

3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide (PubChem CID 157352703) has the molecular formula C45H44N10O4 and a molecular weight of 788.91 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
PubChem CID157352703
Molecular FormulaC45H44N10O4
Molecular Weight788.91 g/mol
Exact Mass788.35
IUPAC Name3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
SMILESCCn1nc(-c2cccc(C#N)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1.Cn1nc(-c2cccc(C#N)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1
InChIInChI=1S/C23H23N5O2.C22H21N5O2/c1-2-28-21(13-20(27-28)18-5-3-4-16(12-18)14-24)23(29)26-19-8-6-17(7-9-19)22-15-25-10-11-30-22;1-27-20(12-19(26-27)17-4-2-3-15(11-17)13-23)22(28)25-18-7-5-16(6-8-18)21-14-24-9-10-29-21/h3-9,12-13,22,25H,2,10-11,15H2,1H3,(H,26,29);2-8,11-12,21,24H,9-10,14H2,1H3,(H,25,28)/t22-;21-/m11/s1
InChIKeyBHSLBGOWHDKHKN-FRQDGDBPSA-N
XLogP6.23
TPSA183.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.91
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide (CID 157352703) is 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide is CCn1nc(-c2cccc(C#N)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1.Cn1nc(-c2cccc(C#N)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1.
What is the InChIKey of 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
The InChIKey is BHSLBGOWHDKHKN-FRQDGDBPSA-N. The full InChI is InChI=1S/C23H23N5O2.C22H21N5O2/c1-2-28-21(13-20(27-28)18-5-3-4-16(12-18)14-24)23(29)26-19-8-6-17(7-9-19)22-15-25-10-11-30-22;1-27-20(12-19(26-27)17-4-2-3-15(11-17)13-23)22(28)25-18-7-5-16(6-8-18)21-14-24-9-10-29-21/h3-9,12-13,22,25H,2,10-11,15H2,1H3,(H,26,29);2-8,11-12,21,24H,9-10,14H2,1H3,(H,25,28)/t22-;21-/m11/s1.
What are the key properties of 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide has a molecular weight of 788.91 g/mol, XLogP of 6.23, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide;3-(3-cyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 157352703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).