2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide

C27H34BrN5O — CID 42876059

IUPAC2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1ccccc1Br
InChIInChI=1S/C27H34BrN5O/c1-4-15-32(27(34)23-13-9-10-14-25(23)28)20-24-21(3)29-33(22-11-7-6-8-12-22)26(24)31-18-16-30(5-2)17-19-31/h6-14H,4-5,15-20H2,1-3H3
InChIKeySGQQHCOIDSQFSR-UHFFFAOYSA-N
MW524.51 g/mol
LogP5.14
Rot. Bonds8

About 2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide

2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide (PubChem CID 42876059) has the molecular formula C27H34BrN5O and a molecular weight of 524.51 g/mol. Its IUPAC name is 2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
PubChem CID42876059
Molecular FormulaC27H34BrN5O
Molecular Weight524.51 g/mol
Exact Mass523.19
IUPAC Name2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1ccccc1Br
InChIInChI=1S/C27H34BrN5O/c1-4-15-32(27(34)23-13-9-10-14-25(23)28)20-24-21(3)29-33(22-11-7-6-8-12-22)26(24)31-18-16-30(5-2)17-19-31/h6-14H,4-5,15-20H2,1-3H3
InChIKeySGQQHCOIDSQFSR-UHFFFAOYSA-N
XLogP5.14
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 42877724
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide
CID 46078009
2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide
CID 42876053
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methoxy-N-(3-methylbutyl)benzamide
CID 46079423
2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide
CID 46078862
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-[[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)-3-methyl-1-phenylpyrazol-4-yl]methyl]butanamide
CID 46080531
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide
CID 46078057
1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
CID 46079461
(2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 93009255

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide?
The IUPAC name of 2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide (CID 42876059) is 2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for 2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide?
The canonical SMILES for 2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide is CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide?
The InChIKey is SGQQHCOIDSQFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN5O/c1-4-15-32(27(34)23-13-9-10-14-25(23)28)20-24-21(3)29-33(22-11-7-6-8-12-22)26(24)31-18-16-30(5-2)17-19-31/h6-14H,4-5,15-20H2,1-3H3.
What are the key properties of 2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide?
2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide has a molecular weight of 524.51 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 42876059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).