4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride

C29H29ClN4O2 — CID 90486595

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
SMILESCc1c(C(c2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.Cl
InChIInChI=1S/C29H28N4O2.ClH/c1-20-25(28(34)32(30(20)3)23-16-10-6-11-17-23)27(22-14-8-5-9-15-22)26-21(2)31(4)33(29(26)35)24-18-12-7-13-19-24;/h5-19,27H,1-4H3;1H
InChIKeyQPQNFYAVHKMOKD-UHFFFAOYSA-N
MW501.03 g/mol
LogP4.88
Rot. Bonds5

About 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride (PubChem CID 90486595) has the molecular formula C29H29ClN4O2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
PubChem CID90486595
Molecular FormulaC29H29ClN4O2
Molecular Weight501.03 g/mol
Exact Mass500.20
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
SMILESCc1c(C(c2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.Cl
InChIInChI=1S/C29H28N4O2.ClH/c1-20-25(28(34)32(30(20)3)23-16-10-6-11-17-23)27(22-14-8-5-9-15-22)26-21(2)31(4)33(29(26)35)24-18-12-7-13-19-24;/h5-19,27H,1-4H3;1H
InChIKeyQPQNFYAVHKMOKD-UHFFFAOYSA-N
XLogP4.88
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride (CID 90486595) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride is Cc1c(C(c2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.Cl.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
The InChIKey is QPQNFYAVHKMOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2.ClH/c1-20-25(28(34)32(30(20)3)23-16-10-6-11-17-23)27(22-14-8-5-9-15-22)26-21(2)31(4)33(29(26)35)24-18-12-7-13-19-24;/h5-19,27H,1-4H3;1H.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride has a molecular weight of 501.03 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride is sourced from PubChem (CID 90486595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).