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

C27H27N5O — CID 122183808

IUPACN-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIInChI=1S/C27H27N5O/c1-20-6-11-25(15-26(20)32-19-24(17-29-32)23-5-4-12-28-16-23)30-27(33)22-9-7-21(8-10-22)18-31-13-2-3-14-31/h4-12,15-17,19H,2-3,13-14,18H2,1H3,(H,30,33)
InChIKeyASJUWXZPJDVCQZ-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.09
Rot. Bonds6

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

N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 122183808) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID122183808
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC NameN-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIInChI=1S/C27H27N5O/c1-20-6-11-25(15-26(20)32-19-24(17-29-32)23-5-4-12-28-16-23)30-27(33)22-9-7-21(8-10-22)18-31-13-2-3-14-31/h4-12,15-17,19H,2-3,13-14,18H2,1H3,(H,30,33)
InChIKeyASJUWXZPJDVCQZ-UHFFFAOYSA-N
XLogP5.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 122183808) is N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1-n1cc(-c2cccnc2)cn1.
What is the InChIKey of N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is ASJUWXZPJDVCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-20-6-11-25(15-26(20)32-19-24(17-29-32)23-5-4-12-28-16-23)30-27(33)22-9-7-21(8-10-22)18-31-13-2-3-14-31/h4-12,15-17,19H,2-3,13-14,18H2,1H3,(H,30,33).
What are the key properties of N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 437.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 122183808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).