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

C25H31ClN6O3 — CID 121410168

IUPAC5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(Cl)c3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H31ClN6O3/c1-13-7-17(8-14(2)22(13)33)10-28-24-21(23(27)34)25(31-30-24)29-18-5-6-20(19(26)9-18)32-11-15(3)35-16(4)12-32/h5-9,15-16,33H,10-12H2,1-4H3,(H2,27,34)(H3,28,29,30,31)/t15-,16+
InChIKeySJJSBQBZLLEDGG-IYBDPMFKSA-N
MW499.02 g/mol
LogP4.45
Rot. Bonds7

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

5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 121410168) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID121410168
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(Cl)c3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C25H31ClN6O3/c1-13-7-17(8-14(2)22(13)33)10-28-24-21(23(27)34)25(31-30-24)29-18-5-6-20(19(26)9-18)32-11-15(3)35-16(4)12-32/h5-9,15-16,33H,10-12H2,1-4H3,(H2,27,34)(H3,28,29,30,31)/t15-,16+
InChIKeySJJSBQBZLLEDGG-IYBDPMFKSA-N
XLogP4.45
TPSA128.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 121410168) is 5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(Cl)c3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is SJJSBQBZLLEDGG-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-13-7-17(8-14(2)22(13)33)10-28-24-21(23(27)34)25(31-30-24)29-18-5-6-20(19(26)9-18)32-11-15(3)35-16(4)12-32/h5-9,15-16,33H,10-12H2,1-4H3,(H2,27,34)(H3,28,29,30,31)/t15-,16+.
What are the key properties of 5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 499.02 g/mol, XLogP of 4.45, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).