2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile

C23H20Cl2N4O2 — CID 143769891

IUPAC2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)c(Cl)c2)c(Cl)nn1Cc1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H20Cl2N4O2/c1-15-21(17-5-6-19(13-26)20(24)12-17)22(25)27-29(15)14-16-3-2-4-18(11-16)23(30)28-7-9-31-10-8-28/h2-6,11-12H,7-10,14H2,1H3
InChIKeyVXTVMNQUTDULNM-UHFFFAOYSA-N
MW455.35 g/mol
LogP4.56
Rot. Bonds4

About 2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile

2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile (PubChem CID 143769891) has the molecular formula C23H20Cl2N4O2 and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
PubChem CID143769891
Molecular FormulaC23H20Cl2N4O2
Molecular Weight455.35 g/mol
Exact Mass454.10
IUPAC Name2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)c(Cl)c2)c(Cl)nn1Cc1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H20Cl2N4O2/c1-15-21(17-5-6-19(13-26)20(24)12-17)22(25)27-29(15)14-16-3-2-4-18(11-16)23(30)28-7-9-31-10-8-28/h2-6,11-12H,7-10,14H2,1H3
InChIKeyVXTVMNQUTDULNM-UHFFFAOYSA-N
XLogP4.56
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile (CID 143769891) is 2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile is Cc1c(-c2ccc(C#N)c(Cl)c2)c(Cl)nn1Cc1cccc(C(=O)N2CCOCC2)c1.
What is the InChIKey of 2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile?
The InChIKey is VXTVMNQUTDULNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2/c1-15-21(17-5-6-19(13-26)20(24)12-17)22(25)27-29(15)14-16-3-2-4-18(11-16)23(30)28-7-9-31-10-8-28/h2-6,11-12H,7-10,14H2,1H3.
What are the key properties of 2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile?
2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile has a molecular weight of 455.35 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 143769891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).