3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide

C24H25N7O3 — CID 89473568

IUPAC3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C24H25N7O3/c1-16-8-9-20(34-2)19(12-16)28-23(33)30-14-24(15-30,10-11-25)31-13-18(21(26)32)22(29-31)27-17-6-4-3-5-7-17/h3-9,12-13H,10,14-15H2,1-2H3,(H2,26,32)(H,27,29)(H,28,33)
InChIKeyWWTRYCXGZNYAGF-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.20
Rot. Bonds7

About 3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide

3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide (PubChem CID 89473568) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
PubChem CID89473568
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C24H25N7O3/c1-16-8-9-20(34-2)19(12-16)28-23(33)30-14-24(15-30,10-11-25)31-13-18(21(26)32)22(29-31)27-17-6-4-3-5-7-17/h3-9,12-13H,10,14-15H2,1-2H3,(H2,26,32)(H,27,29)(H,28,33)
InChIKeyWWTRYCXGZNYAGF-UHFFFAOYSA-N
XLogP3.20
TPSA138.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide (CID 89473568) is 3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide is COc1ccc(C)cc1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1.
What is the InChIKey of 3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is WWTRYCXGZNYAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-16-8-9-20(34-2)19(12-16)28-23(33)30-14-24(15-30,10-11-25)31-13-18(21(26)32)22(29-31)27-17-6-4-3-5-7-17/h3-9,12-13H,10,14-15H2,1-2H3,(H2,26,32)(H,27,29)(H,28,33).
What are the key properties of 3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide?
3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[3-(cyanomethyl)-1-[(2-methoxy-5-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89473568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).