(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate

C27H26ClN3O4 — CID 2825987

IUPAC(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate
SMILESCCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C27H26ClN3O4/c1-2-3-17-27(19-35-26(34)29-21-12-10-11-20(28)18-21)24(32)30(22-13-6-4-7-14-22)31(25(27)33)23-15-8-5-9-16-23/h4-16,18H,2-3,17,19H2,1H3,(H,29,34)
InChIKeyBMQHMSKSNNLAHE-UHFFFAOYSA-N
MW491.98 g/mol
LogP6.06
Rot. Bonds8

About (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate

(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate (PubChem CID 2825987) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate
PubChem CID2825987
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate
SMILESCCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C27H26ClN3O4/c1-2-3-17-27(19-35-26(34)29-21-12-10-11-20(28)18-21)24(32)30(22-13-6-4-7-14-22)31(25(27)33)23-15-8-5-9-16-23/h4-16,18H,2-3,17,19H2,1H3,(H,29,34)
InChIKeyBMQHMSKSNNLAHE-UHFFFAOYSA-N
XLogP6.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl N-(3-chlorophenyl)carbamate
CID 16529
2-(propylamino)ethyl N-(3-chlorophenyl)carbamate
CID 79337718
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CID 2585526
(1-aminocyclohexyl)methyl N-(3-chlorophenyl)carbamate
CID 79337748
benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
CID 68619895
N-(3-chlorophenyl)-2-(hexadecylamino)acetamide
CID 54809142
butyl 2-(3-chloroanilino)-2-oxoacetate
CID 6424255
N-(3-chlorophenyl)-2-(octylamino)acetamide
CID 78914396
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
N-(3-chlorophenyl)-2-[(3S)-3-hydroxy-2-oxo-3-phenylindol-1-yl]acetamide
CID 95095558
3-iodoprop-2-ynyl N-(3-chlorophenyl)carbamate
CID 14229860

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate?
The IUPAC name of (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate (CID 2825987) is (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate is CCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate?
The InChIKey is BMQHMSKSNNLAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-2-3-17-27(19-35-26(34)29-21-12-10-11-20(28)18-21)24(32)30(22-13-6-4-7-14-22)31(25(27)33)23-15-8-5-9-16-23/h4-16,18H,2-3,17,19H2,1H3,(H,29,34).
What are the key properties of (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate?
(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate has a molecular weight of 491.98 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 2825987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).