5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide

C24H25N7O2 — CID 123525180

IUPAC5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CC(CC#N)(NC(=O)c3cn[nH]c3Nc3ccccc3)C2)c1
InChIInChI=1S/C24H25N7O2/c1-16-10-17(2)12-19(11-16)28-23(33)31-14-24(15-31,8-9-25)29-22(32)20-13-26-30-21(20)27-18-6-4-3-5-7-18/h3-7,10-13H,8,14-15H2,1-2H3,(H,28,33)(H,29,32)(H2,26,27,30)
InChIKeyIUALQLUIBRAXAL-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.70
Rot. Bonds6

About 5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide

5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 123525180) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID123525180
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CC(CC#N)(NC(=O)c3cn[nH]c3Nc3ccccc3)C2)c1
InChIInChI=1S/C24H25N7O2/c1-16-10-17(2)12-19(11-16)28-23(33)31-14-24(15-31,8-9-25)29-22(32)20-13-26-30-21(20)27-18-6-4-3-5-7-18/h3-7,10-13H,8,14-15H2,1-2H3,(H,28,33)(H,29,32)(H2,26,27,30)
InChIKeyIUALQLUIBRAXAL-UHFFFAOYSA-N
XLogP3.70
TPSA125.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide (CID 123525180) is 5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide is Cc1cc(C)cc(NC(=O)N2CC(CC#N)(NC(=O)c3cn[nH]c3Nc3ccccc3)C2)c1.
What is the InChIKey of 5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is IUALQLUIBRAXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-16-10-17(2)12-19(11-16)28-23(33)31-14-24(15-31,8-9-25)29-22(32)20-13-26-30-21(20)27-18-6-4-3-5-7-18/h3-7,10-13H,8,14-15H2,1-2H3,(H,28,33)(H,29,32)(H2,26,27,30).
What are the key properties of 5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 123525180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).