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

C23H26ClN5O — CID 46884697

IUPAC4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine
SMILESClc1ccc(-c2n[nH]c(C3CCN(C4CCOCC4)CC3)c2-c2ccncn2)cc1
InChIInChI=1S/C23H26ClN5O/c24-18-3-1-16(2-4-18)22-21(20-5-10-25-15-26-20)23(28-27-22)17-6-11-29(12-7-17)19-8-13-30-14-9-19/h1-5,10,15,17,19H,6-9,11-14H2,(H,27,28)
InChIKeyBBLISCCVJUMGGG-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.55
Rot. Bonds4

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

4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine (PubChem CID 46884697) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine
PubChem CID46884697
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine
SMILESClc1ccc(-c2n[nH]c(C3CCN(C4CCOCC4)CC3)c2-c2ccncn2)cc1
InChIInChI=1S/C23H26ClN5O/c24-18-3-1-16(2-4-18)22-21(20-5-10-25-15-26-20)23(28-27-22)17-6-11-29(12-7-17)19-8-13-30-14-9-19/h1-5,10,15,17,19H,6-9,11-14H2,(H,27,28)
InChIKeyBBLISCCVJUMGGG-UHFFFAOYSA-N
XLogP4.55
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.55
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-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine (CID 46884697) is 4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine is Clc1ccc(-c2n[nH]c(C3CCN(C4CCOCC4)CC3)c2-c2ccncn2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
The InChIKey is BBLISCCVJUMGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c24-18-3-1-16(2-4-18)22-21(20-5-10-25-15-26-20)23(28-27-22)17-6-11-29(12-7-17)19-8-13-30-14-9-19/h1-5,10,15,17,19H,6-9,11-14H2,(H,27,28).
What are the key properties of 4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
4-[3-(4-chlorophenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine has a molecular weight of 423.95 g/mol, XLogP of 4.55, 4 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-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 46884697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).