N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide

C26H41N5O — CID 93009234

IUPACN-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)CC(C)C
InChIInChI=1S/C26H41N5O/c1-7-21(5)30(25(32)18-20(3)4)19-24-22(6)27-31(23-12-10-9-11-13-23)26(24)29-16-14-28(8-2)15-17-29/h9-13,20-21H,7-8,14-19H2,1-6H3/t21-/m0/s1
InChIKeyBKDJOOMQMNYEKX-NRFANRHFSA-N
MW439.65 g/mol
LogP4.50
Rot. Bonds9

About N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide

N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide (PubChem CID 93009234) has the molecular formula C26H41N5O and a molecular weight of 439.65 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide
PubChem CID93009234
Molecular FormulaC26H41N5O
Molecular Weight439.65 g/mol
Exact Mass439.33
IUPAC NameN-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)CC(C)C
InChIInChI=1S/C26H41N5O/c1-7-21(5)30(25(32)18-20(3)4)19-24-22(6)27-31(23-12-10-9-11-13-23)26(24)29-16-14-28(8-2)15-17-29/h9-13,20-21H,7-8,14-19H2,1-6H3/t21-/m0/s1
InChIKeyBKDJOOMQMNYEKX-NRFANRHFSA-N
XLogP4.50
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]butanamide
CID 46080531
N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93009186
N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
CID 93009189
2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
CID 46079437
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 46079425
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 93008899
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide
CID 46078057
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide
CID 46078054
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 46079407
N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
CID 46079410
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]propan-2-amine
CID 24716253
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide
CID 46079403

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide (CID 93009234) is N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide is CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)CC(C)C.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide?
The InChIKey is BKDJOOMQMNYEKX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H41N5O/c1-7-21(5)30(25(32)18-20(3)4)19-24-22(6)27-31(23-12-10-9-11-13-23)26(24)29-16-14-28(8-2)15-17-29/h9-13,20-21H,7-8,14-19H2,1-6H3/t21-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide?
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide has a molecular weight of 439.65 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 93009234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).