4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide

C27H29N5O — CID 122183749

IUPAC4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cccnc4)cn3)c2)cc1
InChIInChI=1S/C27H29N5O/c1-4-31(5-2)18-21-9-11-22(12-10-21)27(33)30-25-13-8-20(3)26(15-25)32-19-24(17-29-32)23-7-6-14-28-16-23/h6-17,19H,4-5,18H2,1-3H3,(H,30,33)
InChIKeyWRHJJVUSHYOUBB-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.34
Rot. Bonds8

About 4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide

4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide (PubChem CID 122183749) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
PubChem CID122183749
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cccnc4)cn3)c2)cc1
InChIInChI=1S/C27H29N5O/c1-4-31(5-2)18-21-9-11-22(12-10-21)27(33)30-25-13-8-20(3)26(15-25)32-19-24(17-29-32)23-7-6-14-28-16-23/h6-17,19H,4-5,18H2,1-3H3,(H,30,33)
InChIKeyWRHJJVUSHYOUBB-UHFFFAOYSA-N
XLogP5.34
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The IUPAC name of 4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide (CID 122183749) is 4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The canonical SMILES for 4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide is CCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cccnc4)cn3)c2)cc1.
What is the InChIKey of 4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The InChIKey is WRHJJVUSHYOUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-4-31(5-2)18-21-9-11-22(12-10-21)27(33)30-25-13-8-20(3)26(15-25)32-19-24(17-29-32)23-7-6-14-28-16-23/h6-17,19H,4-5,18H2,1-3H3,(H,30,33).
What are the key properties of 4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 122183749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).