2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid

C21H21ClN4O2 — CID 46884636

IUPAC2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIInChI=1S/C21H21ClN4O2/c22-17-3-1-15(2-4-17)20-19(14-5-9-23-10-6-14)21(25-24-20)16-7-11-26(12-8-16)13-18(27)28/h1-6,9-10,16H,7-8,11-13H2,(H,24,25)(H,27,28)
InChIKeyXEQCXVDHGCIQKY-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.06
Rot. Bonds5

About 2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid

2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid (PubChem CID 46884636) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid
PubChem CID46884636
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIInChI=1S/C21H21ClN4O2/c22-17-3-1-15(2-4-17)20-19(14-5-9-23-10-6-14)21(25-24-20)16-7-11-26(12-8-16)13-18(27)28/h1-6,9-10,16H,7-8,11-13H2,(H,24,25)(H,27,28)
InChIKeyXEQCXVDHGCIQKY-UHFFFAOYSA-N
XLogP4.06
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid (CID 46884636) is 2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid?
The InChIKey is XEQCXVDHGCIQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-17-3-1-15(2-4-17)20-19(14-5-9-23-10-6-14)21(25-24-20)16-7-11-26(12-8-16)13-18(27)28/h1-6,9-10,16H,7-8,11-13H2,(H,24,25)(H,27,28).
What are the key properties of 2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid?
2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid has a molecular weight of 396.88 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 46884636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).