2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one

C17H18ClN5O — CID 169018019

IUPAC2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18ClN5O/c1-3-14-9-16(24)21-17(20-14)23-15(8-11(2)22-23)19-10-12-4-6-13(18)7-5-12/h4-9,19H,3,10H2,1-2H3,(H,20,21,24)
InChIKeyTYGOQBKXROZLNH-UHFFFAOYSA-N
MW343.82 g/mol
LogP3.09
Rot. Bonds5

About 2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one

2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 169018019) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID169018019
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18ClN5O/c1-3-14-9-16(24)21-17(20-14)23-15(8-11(2)22-23)19-10-12-4-6-13(18)7-5-12/h4-9,19H,3,10H2,1-2H3,(H,20,21,24)
InChIKeyTYGOQBKXROZLNH-UHFFFAOYSA-N
XLogP3.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one (CID 169018019) is 2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is TYGOQBKXROZLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-3-14-9-16(24)21-17(20-14)23-15(8-11(2)22-23)19-10-12-4-6-13(18)7-5-12/h4-9,19H,3,10H2,1-2H3,(H,20,21,24).
What are the key properties of 2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 343.82 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169018019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).