ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate

C21H26ClN3O3 — CID 42791918

IUPACethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CN(Cc1c(C)nn(C)c1C)C(=O)c1ccccc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-5-28-21(27)17-10-15(17)11-25(12-18-13(2)23-24(4)14(18)3)20(26)16-8-6-7-9-19(16)22/h6-9,15,17H,5,10-12H2,1-4H3
InChIKeyHXECDNAERDUOMQ-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.53
Rot. Bonds7

About ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate

ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate (PubChem CID 42791918) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate
PubChem CID42791918
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Nameethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CN(Cc1c(C)nn(C)c1C)C(=O)c1ccccc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-5-28-21(27)17-10-15(17)11-25(12-18-13(2)23-24(4)14(18)3)20(26)16-8-6-7-9-19(16)22/h6-9,15,17H,5,10-12H2,1-4H3
InChIKeyHXECDNAERDUOMQ-UHFFFAOYSA-N
XLogP3.53
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(1,5-dimethylpyrazol-3-yl)methyl-(1-methylindole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylate
CID 42791866
2-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 86768025
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate
CID 26280608
ethyl 2-[(N-acetylanilino)methyl]cyclopropane-1-carboxylate
CID 42796797
1-cyclopropyl-3-[(2,3-dichlorophenyl)methyl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 122556095
2-chloro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 151990254
2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069185
trans-(1R,2R)-N-cyclopropyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 56743077
ethyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 134162600
N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1,3,5-trimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 42793282
2-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93136039

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate (CID 42791918) is ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1CN(Cc1c(C)nn(C)c1C)C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate?
The InChIKey is HXECDNAERDUOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-5-28-21(27)17-10-15(17)11-25(12-18-13(2)23-24(4)14(18)3)20(26)16-8-6-7-9-19(16)22/h6-9,15,17H,5,10-12H2,1-4H3.
What are the key properties of ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate?
ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-chlorobenzoyl)-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 42791918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).