4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride

C15H18ClN7O2 — CID 66726305

IUPAC4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride
SMILESCl.O=c1c(-n2ccnc2)c[nH]n1-c1cc(N2CCCOCC2)ncn1
InChIInChI=1S/C15H17N7O2.ClH/c23-15-12(21-4-2-16-11-21)9-19-22(15)14-8-13(17-10-18-14)20-3-1-6-24-7-5-20;/h2,4,8-11,19H,1,3,5-7H2;1H
InChIKeyTZCJORUCONPEKR-UHFFFAOYSA-N
MW363.81 g/mol
LogP0.79
Rot. Bonds3

About 4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride

4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride (PubChem CID 66726305) has the molecular formula C15H18ClN7O2 and a molecular weight of 363.81 g/mol. Its IUPAC name is 4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride
PubChem CID66726305
Molecular FormulaC15H18ClN7O2
Molecular Weight363.81 g/mol
Exact Mass363.12
IUPAC Name4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride
SMILESCl.O=c1c(-n2ccnc2)c[nH]n1-c1cc(N2CCCOCC2)ncn1
InChIInChI=1S/C15H17N7O2.ClH/c23-15-12(21-4-2-16-11-21)9-19-22(15)14-8-13(17-10-18-14)20-3-1-6-24-7-5-20;/h2,4,8-11,19H,1,3,5-7H2;1H
InChIKeyTZCJORUCONPEKR-UHFFFAOYSA-N
XLogP0.79
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride?
The IUPAC name of 4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride (CID 66726305) is 4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride.
What is the SMILES notation for 4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride?
The canonical SMILES for 4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride is Cl.O=c1c(-n2ccnc2)c[nH]n1-c1cc(N2CCCOCC2)ncn1.
What is the InChIKey of 4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride?
The InChIKey is TZCJORUCONPEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2.ClH/c23-15-12(21-4-2-16-11-21)9-19-22(15)14-8-13(17-10-18-14)20-3-1-6-24-7-5-20;/h2,4,8-11,19H,1,3,5-7H2;1H.
What are the key properties of 4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride?
4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride has a molecular weight of 363.81 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride is sourced from PubChem (CID 66726305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).