N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide

C27H33N5O2 — CID 55565686

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide
SMILESCc1cccc(C(=O)N2CCCN(CCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2)c1
InChIInChI=1S/C27H33N5O2/c1-20-9-7-10-23(19-20)27(34)31-15-8-14-30(17-18-31)16-13-25(33)28-26-21(2)29-32(22(26)3)24-11-5-4-6-12-24/h4-7,9-12,19H,8,13-18H2,1-3H3,(H,28,33)
InChIKeyRBADZJQXHRHREM-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.97
Rot. Bonds6

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 55565686) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide
PubChem CID55565686
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide
SMILESCc1cccc(C(=O)N2CCCN(CCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2)c1
InChIInChI=1S/C27H33N5O2/c1-20-9-7-10-23(19-20)27(34)31-15-8-14-30(17-18-31)16-13-25(33)28-26-21(2)29-32(22(26)3)24-11-5-4-6-12-24/h4-7,9-12,19H,8,13-18H2,1-3H3,(H,28,33)
InChIKeyRBADZJQXHRHREM-UHFFFAOYSA-N
XLogP3.97
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 55849819
3-(4-cyclohexyloxypiperidin-1-yl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 86873912
(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 37085029
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55566069
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 55628035
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(3-methylanilino)acetamide
CID 78792945
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-imidazol-1-ylpiperidin-1-yl)propanamide
CID 75463129
(2R)-1-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119914202
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
N-cyclopropyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37105606
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 134045309

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide (CID 55565686) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide is Cc1cccc(C(=O)N2CCCN(CCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2)c1.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is RBADZJQXHRHREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-20-9-7-10-23(19-20)27(34)31-15-8-14-30(17-18-31)16-13-25(33)28-26-21(2)29-32(22(26)3)24-11-5-4-6-12-24/h4-7,9-12,19H,8,13-18H2,1-3H3,(H,28,33).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 459.59 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 55565686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).