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

C22H21N5O2 — CID 118704714

IUPAC3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n(C)n2)cc1
InChIInChI=1S/C22H21N5O2/c1-23-17-7-3-15(4-8-17)19-13-20(27(2)26-19)22(28)25-18-9-5-16(6-10-18)21-14-24-11-12-29-21/h3-10,13,21,24H,11-12,14H2,2H3,(H,25,28)/t21-/m1/s1
InChIKeyZQQRYNBFKMAWSA-OAQYLSRUSA-N
MW387.44 g/mol
LogP3.55
Rot. Bonds4

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

3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide (PubChem CID 118704714) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
PubChem CID118704714
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n(C)n2)cc1
InChIInChI=1S/C22H21N5O2/c1-23-17-7-3-15(4-8-17)19-13-20(27(2)26-19)22(28)25-18-9-5-16(6-10-18)21-14-24-11-12-29-21/h3-10,13,21,24H,11-12,14H2,2H3,(H,25,28)/t21-/m1/s1
InChIKeyZQQRYNBFKMAWSA-OAQYLSRUSA-N
XLogP3.55
TPSA72.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide (CID 118704714) is 3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide is [C-]#[N+]c1ccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n(C)n2)cc1.
What is the InChIKey of 3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
The InChIKey is ZQQRYNBFKMAWSA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-23-17-7-3-15(4-8-17)19-13-20(27(2)26-19)22(28)25-18-9-5-16(6-10-18)21-14-24-11-12-29-21/h3-10,13,21,24H,11-12,14H2,2H3,(H,25,28)/t21-/m1/s1.
What are the key properties of 3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 118704714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).