4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile

C27H28N4O2 — CID 90066823

IUPAC4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2[nH]nc(OCC3CC3)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C27H28N4O2/c1-16-10-17(2)24(11-23(16)25-18(3)26(30-29-25)33-15-20-4-5-20)27(32)31-13-22(14-31)21-8-6-19(12-28)7-9-21/h6-11,20,22H,4-5,13-15H2,1-3H3,(H,29,30)
InChIKeyVOMQKLQUDIEMCE-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.90
Rot. Bonds6

About 4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile

4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90066823) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
PubChem CID90066823
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2[nH]nc(OCC3CC3)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C27H28N4O2/c1-16-10-17(2)24(11-23(16)25-18(3)26(30-29-25)33-15-20-4-5-20)27(32)31-13-22(14-31)21-8-6-19(12-28)7-9-21/h6-11,20,22H,4-5,13-15H2,1-3H3,(H,29,30)
InChIKeyVOMQKLQUDIEMCE-UHFFFAOYSA-N
XLogP4.90
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile (CID 90066823) is 4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile is Cc1cc(C)c(-c2[nH]nc(OCC3CC3)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is VOMQKLQUDIEMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-16-10-17(2)24(11-23(16)25-18(3)26(30-29-25)33-15-20-4-5-20)27(32)31-13-22(14-31)21-8-6-19(12-28)7-9-21/h6-11,20,22H,4-5,13-15H2,1-3H3,(H,29,30).
What are the key properties of 4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 440.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90066823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).