4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride

C18H16ClN5O — CID 68716849

IUPAC4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride
SMILESCl.O=c1c(-c2cccnc2)c[nH]n1-c1ccc(Cn2cccc2)cn1
InChIInChI=1S/C18H15N5O.ClH/c24-18-16(15-4-3-7-19-11-15)12-21-23(18)17-6-5-14(10-20-17)13-22-8-1-2-9-22;/h1-12,21H,13H2;1H
InChIKeyOVDFEPOUUDXPKC-UHFFFAOYSA-N
MW353.81 g/mol
LogP2.89
Rot. Bonds4

About 4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride

4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride (PubChem CID 68716849) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride
PubChem CID68716849
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride
SMILESCl.O=c1c(-c2cccnc2)c[nH]n1-c1ccc(Cn2cccc2)cn1
InChIInChI=1S/C18H15N5O.ClH/c24-18-16(15-4-3-7-19-11-15)12-21-23(18)17-6-5-14(10-20-17)13-22-8-1-2-9-22;/h1-12,21H,13H2;1H
InChIKeyOVDFEPOUUDXPKC-UHFFFAOYSA-N
XLogP2.89
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride?
The IUPAC name of 4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride (CID 68716849) is 4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride.
What is the SMILES notation for 4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride?
The canonical SMILES for 4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride is Cl.O=c1c(-c2cccnc2)c[nH]n1-c1ccc(Cn2cccc2)cn1.
What is the InChIKey of 4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride?
The InChIKey is OVDFEPOUUDXPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O.ClH/c24-18-16(15-4-3-7-19-11-15)12-21-23(18)17-6-5-14(10-20-17)13-22-8-1-2-9-22;/h1-12,21H,13H2;1H.
What are the key properties of 4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride?
4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride has a molecular weight of 353.81 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-2-[5-(pyrrol-1-ylmethyl)-2-pyridinyl]-1H-pyrazol-3-one;hydrochloride is sourced from PubChem (CID 68716849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).