4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine

C24H23ClN6 — CID 46884730

IUPAC4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine
SMILESClc1ccc(-c2n[nH]c(C3CCN(Cc4ccncc4)CC3)c2-c2ccncn2)cc1
InChIInChI=1S/C24H23ClN6/c25-20-3-1-18(2-4-20)23-22(21-7-12-27-16-28-21)24(30-29-23)19-8-13-31(14-9-19)15-17-5-10-26-11-6-17/h1-7,10-12,16,19H,8-9,13-15H2,(H,29,30)
InChIKeyIZRFLJUDLAUAAE-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.96
Rot. Bonds5

About 4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine

4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine (PubChem CID 46884730) has the molecular formula C24H23ClN6 and a molecular weight of 430.94 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine
PubChem CID46884730
Molecular FormulaC24H23ClN6
Molecular Weight430.94 g/mol
Exact Mass430.17
IUPAC Name4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine
SMILESClc1ccc(-c2n[nH]c(C3CCN(Cc4ccncc4)CC3)c2-c2ccncn2)cc1
InChIInChI=1S/C24H23ClN6/c25-20-3-1-18(2-4-20)23-22(21-7-12-27-16-28-21)24(30-29-23)19-8-13-31(14-9-19)15-17-5-10-26-11-6-17/h1-7,10-12,16,19H,8-9,13-15H2,(H,29,30)
InChIKeyIZRFLJUDLAUAAE-UHFFFAOYSA-N
XLogP4.96
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine (CID 46884730) is 4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine is Clc1ccc(-c2n[nH]c(C3CCN(Cc4ccncc4)CC3)c2-c2ccncn2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
The InChIKey is IZRFLJUDLAUAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6/c25-20-3-1-18(2-4-20)23-22(21-7-12-27-16-28-21)24(30-29-23)19-8-13-31(14-9-19)15-17-5-10-26-11-6-17/h1-7,10-12,16,19H,8-9,13-15H2,(H,29,30).
What are the key properties of 4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine has a molecular weight of 430.94 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 46884730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).