N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide

C22H29N5O2 — CID 86955133

IUPACN-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide
SMILESCC(NC(=O)C1CCC1)C(=O)N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C22H29N5O2/c1-17(24-21(28)19-6-5-7-19)22(29)26-12-10-25(11-13-26)15-18-14-23-27(16-18)20-8-3-2-4-9-20/h2-4,8-9,14,16-17,19H,5-7,10-13,15H2,1H3,(H,24,28)
InChIKeyKBLIXZKSPJCCJS-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.82
Rot. Bonds6

About N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide

N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide (PubChem CID 86955133) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide
PubChem CID86955133
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide
SMILESCC(NC(=O)C1CCC1)C(=O)N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C22H29N5O2/c1-17(24-21(28)19-6-5-7-19)22(29)26-12-10-25(11-13-26)15-18-14-23-27(16-18)20-8-3-2-4-9-20/h2-4,8-9,14,16-17,19H,5-7,10-13,15H2,1H3,(H,24,28)
InChIKeyKBLIXZKSPJCCJS-UHFFFAOYSA-N
XLogP1.82
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylmethoxy-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 86955131
N-methyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119923189
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
N-(2-aminoethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916715
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
N-[1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 71932804
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 97089117
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate
CID 71931745
N-[1-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 86903006
N-[(1S)-1-cyclopropylethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 52528125
3-methyl-N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide
CID 25456681

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide (CID 86955133) is N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide is CC(NC(=O)C1CCC1)C(=O)N1CCN(Cc2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide?
The InChIKey is KBLIXZKSPJCCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17(24-21(28)19-6-5-7-19)22(29)26-12-10-25(11-13-26)15-18-14-23-27(16-18)20-8-3-2-4-9-20/h2-4,8-9,14,16-17,19H,5-7,10-13,15H2,1H3,(H,24,28).
What are the key properties of N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide?
N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 86955133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).