5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide

C16H21ClN6O2 — CID 121410166

IUPAC5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(Nc3n[nH]c(N)c3C(N)=O)cc2Cl)C[C@H](C)O1
InChIInChI=1S/C16H21ClN6O2/c1-8-6-23(7-9(2)25-8)12-4-3-10(5-11(12)17)20-16-13(15(19)24)14(18)21-22-16/h3-5,8-9H,6-7H2,1-2H3,(H2,19,24)(H4,18,20,21,22)/t8-,9+
InChIKeyGKMNGJYJLOTKJJ-DTORHVGOSA-N
MW364.84 g/mol
LogP2.10
Rot. Bonds4

About 5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide

5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide (PubChem CID 121410166) has the molecular formula C16H21ClN6O2 and a molecular weight of 364.84 g/mol. Its IUPAC name is 5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide
PubChem CID121410166
Molecular FormulaC16H21ClN6O2
Molecular Weight364.84 g/mol
Exact Mass364.14
IUPAC Name5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(Nc3n[nH]c(N)c3C(N)=O)cc2Cl)C[C@H](C)O1
InChIInChI=1S/C16H21ClN6O2/c1-8-6-23(7-9(2)25-8)12-4-3-10(5-11(12)17)20-16-13(15(19)24)14(18)21-22-16/h3-5,8-9H,6-7H2,1-2H3,(H2,19,24)(H4,18,20,21,22)/t8-,9+
InChIKeyGKMNGJYJLOTKJJ-DTORHVGOSA-N
XLogP2.10
TPSA122.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide (CID 121410166) is 5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide is C[C@@H]1CN(c2ccc(Nc3n[nH]c(N)c3C(N)=O)cc2Cl)C[C@H](C)O1.
What is the InChIKey of 5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is GKMNGJYJLOTKJJ-DTORHVGOSA-N. The full InChI is InChI=1S/C16H21ClN6O2/c1-8-6-23(7-9(2)25-8)12-4-3-10(5-11(12)17)20-16-13(15(19)24)14(18)21-22-16/h3-5,8-9H,6-7H2,1-2H3,(H2,19,24)(H4,18,20,21,22)/t8-,9+.
What are the key properties of 5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide?
5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 364.84 g/mol, XLogP of 2.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).