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

C23H23N5O2 — CID 118704715

IUPAC1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n(CC)n2)cc1
InChIInChI=1S/C23H23N5O2/c1-3-28-21(14-20(27-28)16-4-8-18(24-2)9-5-16)23(29)26-19-10-6-17(7-11-19)22-15-25-12-13-30-22/h4-11,14,22,25H,3,12-13,15H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeyJNRUWNVCQVZWJR-JOCHJYFZSA-N
MW401.47 g/mol
LogP4.03
Rot. Bonds5

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

1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide (PubChem CID 118704715) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
PubChem CID118704715
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n(CC)n2)cc1
InChIInChI=1S/C23H23N5O2/c1-3-28-21(14-20(27-28)16-4-8-18(24-2)9-5-16)23(29)26-19-10-6-17(7-11-19)22-15-25-12-13-30-22/h4-11,14,22,25H,3,12-13,15H2,1H3,(H,26,29)/t22-/m1/s1
InChIKeyJNRUWNVCQVZWJR-JOCHJYFZSA-N
XLogP4.03
TPSA72.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.03
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 1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide (CID 118704715) is 1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide is [C-]#[N+]c1ccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n(CC)n2)cc1.
What is the InChIKey of 1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
The InChIKey is JNRUWNVCQVZWJR-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-28-21(14-20(27-28)16-4-8-18(24-2)9-5-16)23(29)26-19-10-6-17(7-11-19)22-15-25-12-13-30-22/h4-11,14,22,25H,3,12-13,15H2,1H3,(H,26,29)/t22-/m1/s1.
What are the key properties of 1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide?
1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-isocyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 118704715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).