tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate

C22H29ClN4O3 — CID 60557946

IUPACtert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)/C=C/c1c(C)nn(C)c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29ClN4O3/c1-7-27(21(29)30-22(3,4)5)14-16-10-8-9-11-18(16)24-19(28)13-12-17-15(2)25-26(6)20(17)23/h8-13H,7,14H2,1-6H3,(H,24,28)/b13-12+
InChIKeyRLVXVUOABGTJPV-OUKQBFOZSA-N
MW432.95 g/mol
LogP4.79
Rot. Bonds6

About tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate (PubChem CID 60557946) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate
PubChem CID60557946
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Nametert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)/C=C/c1c(C)nn(C)c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29ClN4O3/c1-7-27(21(29)30-22(3,4)5)14-16-10-8-9-11-18(16)24-19(28)13-12-17-15(2)25-26(6)20(17)23/h8-13H,7,14H2,1-6H3,(H,24,28)/b13-12+
InChIKeyRLVXVUOABGTJPV-OUKQBFOZSA-N
XLogP4.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
CID 76857685
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CID 55700357
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 25400166
tert-butyl N-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate
CID 55973003
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-phenylmethoxyprop-2-enamide
CID 74626756
tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
CID 60557947
tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate
CID 55972746
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-quinolin-3-ylprop-2-enamide
CID 29330569
tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate
CID 107242573
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51315069
tert-butyl N-ethyl-N-[[2-[[4-(methoxymethyl)benzoyl]amino]phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate (CID 60557946) is tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate is CCN(Cc1ccccc1NC(=O)/C=C/c1c(C)nn(C)c1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate?
The InChIKey is RLVXVUOABGTJPV-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-7-27(21(29)30-22(3,4)5)14-16-10-8-9-11-18(16)24-19(28)13-12-17-15(2)25-26(6)20(17)23/h8-13H,7,14H2,1-6H3,(H,24,28)/b13-12+.
What are the key properties of tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate has a molecular weight of 432.95 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 60557946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).