N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide

C26H30ClN5O2 — CID 4679445

IUPACN-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide
SMILESCCN1CCN(C(=O)CCC(=O)Nc2c(-c3ccccc3)c(C)nn2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C26H30ClN5O2/c1-3-30-14-16-31(17-15-30)24(34)13-12-23(33)28-26-25(20-8-5-4-6-9-20)19(2)29-32(26)22-11-7-10-21(27)18-22/h4-11,18H,3,12-17H2,1-2H3,(H,28,33)
InChIKeyIQSBCOMAHKQTQS-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.38
Rot. Bonds7

About N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide

N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide (PubChem CID 4679445) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide
PubChem CID4679445
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC NameN-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide
SMILESCCN1CCN(C(=O)CCC(=O)Nc2c(-c3ccccc3)c(C)nn2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C26H30ClN5O2/c1-3-30-14-16-31(17-15-30)24(34)13-12-23(33)28-26-25(20-8-5-4-6-9-20)19(2)29-32(26)22-11-7-10-21(27)18-22/h4-11,18H,3,12-17H2,1-2H3,(H,28,33)
InChIKeyIQSBCOMAHKQTQS-UHFFFAOYSA-N
XLogP4.38
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide?
The IUPAC name of N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide (CID 4679445) is N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide is CCN1CCN(C(=O)CCC(=O)Nc2c(-c3ccccc3)c(C)nn2-c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide?
The InChIKey is IQSBCOMAHKQTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-3-30-14-16-31(17-15-30)24(34)13-12-23(33)28-26-25(20-8-5-4-6-9-20)19(2)29-32(26)22-11-7-10-21(27)18-22/h4-11,18H,3,12-17H2,1-2H3,(H,28,33).
What are the key properties of N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide?
N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide has a molecular weight of 480.01 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-3-methyl-4-phenylpyrazol-5-yl]-4-(4-ethylpiperazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 4679445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).