benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate

C26H29N5O3 — CID 139972388

IUPACbenzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate
SMILESCc1c(N(Cc2cccc(C#N)c2)C(=O)CNC(=O)OCc2ccccc2)cnn1CC(C)C
InChIInChI=1S/C26H29N5O3/c1-19(2)16-31-20(3)24(14-29-31)30(17-23-11-7-10-22(12-23)13-27)25(32)15-28-26(33)34-18-21-8-5-4-6-9-21/h4-12,14,19H,15-18H2,1-3H3,(H,28,33)
InChIKeyGXGHIRMJWYEOAT-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.18
Rot. Bonds9

About benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate (PubChem CID 139972388) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate
PubChem CID139972388
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Namebenzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate
SMILESCc1c(N(Cc2cccc(C#N)c2)C(=O)CNC(=O)OCc2ccccc2)cnn1CC(C)C
InChIInChI=1S/C26H29N5O3/c1-19(2)16-31-20(3)24(14-29-31)30(17-23-11-7-10-22(12-23)13-27)25(32)15-28-26(33)34-18-21-8-5-4-6-9-21/h4-12,14,19H,15-18H2,1-3H3,(H,28,33)
InChIKeyGXGHIRMJWYEOAT-UHFFFAOYSA-N
XLogP4.18
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 78769011
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
benzyl N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]carbamate
CID 176618117
N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide
CID 139964342
benzyl N-(3-thiocyanatopropyl)carbamate
CID 12015336
ethyl 2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 25184628
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
cyanomethyl 2-(phenylmethoxycarbonylamino)acetate
CID 17936
benzyl N-[(3-cyanophenyl)sulfamoyl]carbamate
CID 69114384
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate (CID 139972388) is benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate is Cc1c(N(Cc2cccc(C#N)c2)C(=O)CNC(=O)OCc2ccccc2)cnn1CC(C)C.
What is the InChIKey of benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is GXGHIRMJWYEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-19(2)16-31-20(3)24(14-29-31)30(17-23-11-7-10-22(12-23)13-27)25(32)15-28-26(33)34-18-21-8-5-4-6-9-21/h4-12,14,19H,15-18H2,1-3H3,(H,28,33).
What are the key properties of benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 139972388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).