2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one

C21H25N5O — CID 24897730

IUPAC2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one
SMILESO=c1c(-c2cccnc2)c[nH]n1-c1cc(CNCC2CCCCC2)ccn1
InChIInChI=1S/C21H25N5O/c27-21-19(18-7-4-9-22-14-18)15-25-26(21)20-11-17(8-10-24-20)13-23-12-16-5-2-1-3-6-16/h4,7-11,14-16,23,25H,1-3,5-6,12-13H2
InChIKeySYHWSDCXCZFQKA-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.29
Rot. Bonds6

About 2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one

2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one (PubChem CID 24897730) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one
PubChem CID24897730
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one
SMILESO=c1c(-c2cccnc2)c[nH]n1-c1cc(CNCC2CCCCC2)ccn1
InChIInChI=1S/C21H25N5O/c27-21-19(18-7-4-9-22-14-18)15-25-26(21)20-11-17(8-10-24-20)13-23-12-16-5-2-1-3-6-16/h4,7-11,14-16,23,25H,1-3,5-6,12-13H2
InChIKeySYHWSDCXCZFQKA-UHFFFAOYSA-N
XLogP3.29
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one (CID 24897730) is 2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one is O=c1c(-c2cccnc2)c[nH]n1-c1cc(CNCC2CCCCC2)ccn1.
What is the InChIKey of 2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one?
The InChIKey is SYHWSDCXCZFQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c27-21-19(18-7-4-9-22-14-18)15-25-26(21)20-11-17(8-10-24-20)13-23-12-16-5-2-1-3-6-16/h4,7-11,14-16,23,25H,1-3,5-6,12-13H2.
What are the key properties of 2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one?
2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one has a molecular weight of 363.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(cyclohexylmethylamino)methyl]-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one is sourced from PubChem (CID 24897730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).