N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine

C27H35ClFN5 — CID 42690401

IUPACN-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine
SMILESCCN1CCN(c2c(CN(Cc3ccccc3Cl)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C27H35ClFN5/c1-5-31-14-16-32(17-15-31)27-25(21(4)30-34(27)24-12-10-23(29)11-13-24)19-33(20(2)3)18-22-8-6-7-9-26(22)28/h6-13,20H,5,14-19H2,1-4H3
InChIKeyGXADGLNTFFTERV-UHFFFAOYSA-N
MW484.06 g/mol
LogP5.53
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine

N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine (PubChem CID 42690401) has the molecular formula C27H35ClFN5 and a molecular weight of 484.06 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine
PubChem CID42690401
Molecular FormulaC27H35ClFN5
Molecular Weight484.06 g/mol
Exact Mass483.26
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine
SMILESCCN1CCN(c2c(CN(Cc3ccccc3Cl)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C27H35ClFN5/c1-5-31-14-16-32(17-15-31)27-25(21(4)30-34(27)24-12-10-23(29)11-13-24)19-33(20(2)3)18-22-8-6-7-9-26(22)28/h6-13,20H,5,14-19H2,1-4H3
InChIKeyGXADGLNTFFTERV-UHFFFAOYSA-N
XLogP5.53
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.06
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 42878063
4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 42876073
3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
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-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine
CID 42878167
2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
CID 46079437
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide
CID 93009234
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]butanamide
CID 46080531
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine (CID 42690401) is N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine is CCN1CCN(c2c(CN(Cc3ccccc3Cl)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is GXADGLNTFFTERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN5/c1-5-31-14-16-32(17-15-31)27-25(21(4)30-34(27)24-12-10-23(29)11-13-24)19-33(20(2)3)18-22-8-6-7-9-26(22)28/h6-13,20H,5,14-19H2,1-4H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine?
N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 484.06 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 42690401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).