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

C28H35Cl2N5O — CID 93009186

IUPACN-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H35Cl2N5O/c1-5-20(3)34(28(36)24-13-12-22(29)18-26(24)30)19-25-21(4)31-35(23-10-8-7-9-11-23)27(25)33-16-14-32(6-2)15-17-33/h7-13,18,20H,5-6,14-17,19H2,1-4H3/t20-/m0/s1
InChIKeyQREPCBSMHPZQEX-FQEVSTJZSA-N
MW528.53 g/mol
LogP6.07
Rot. Bonds8

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

N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 93009186) has the molecular formula C28H35Cl2N5O and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID93009186
Molecular FormulaC28H35Cl2N5O
Molecular Weight528.53 g/mol
Exact Mass527.22
IUPAC NameN-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H35Cl2N5O/c1-5-20(3)34(28(36)24-13-12-22(29)18-26(24)30)19-25-21(4)31-35(23-10-8-7-9-11-23)27(25)33-16-14-32(6-2)15-17-33/h7-13,18,20H,5-6,14-17,19H2,1-4H3/t20-/m0/s1
InChIKeyQREPCBSMHPZQEX-FQEVSTJZSA-N
XLogP6.07
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 56.07
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]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide
CID 93009234
N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
CID 93009189
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide
CID 46079403
2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide
CID 42876053
N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
CID 46079410
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 93008899
4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 42876073
2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
CID 46079437
3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876685
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]propan-2-amine
CID 24716253
2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 42876059

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide (CID 93009186) is N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide is CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is QREPCBSMHPZQEX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35Cl2N5O/c1-5-20(3)34(28(36)24-13-12-22(29)18-26(24)30)19-25-21(4)31-35(23-10-8-7-9-11-23)27(25)33-16-14-32(6-2)15-17-33/h7-13,18,20H,5-6,14-17,19H2,1-4H3/t20-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 528.53 g/mol, XLogP of 6.07, 8 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]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 93009186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).