ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate

C21H28N4O4 — CID 164784352

IUPACethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N)c(C2CCC3(CC2)OCCO3)nn1-c1ccc(CN)cc1
InChIInChI=1S/C21H28N4O4/c1-2-27-20(26)19-17(23)18(15-7-9-21(10-8-15)28-11-12-29-21)24-25(19)16-5-3-14(13-22)4-6-16/h3-6,15H,2,7-13,22-23H2,1H3
InChIKeyNFUAWMWWOWWFHI-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.49
Rot. Bonds5

About ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate

ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate (PubChem CID 164784352) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate
PubChem CID164784352
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nameethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N)c(C2CCC3(CC2)OCCO3)nn1-c1ccc(CN)cc1
InChIInChI=1S/C21H28N4O4/c1-2-27-20(26)19-17(23)18(15-7-9-21(10-8-15)28-11-12-29-21)24-25(19)16-5-3-14(13-22)4-6-16/h3-6,15H,2,7-13,22-23H2,1H3
InChIKeyNFUAWMWWOWWFHI-UHFFFAOYSA-N
XLogP2.49
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-amino-3-cyclopentyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22309747
ethyl 5-amino-1-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrazole-4-carboxylate
CID 22585703
4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
CID 164996421
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(oxan-4-yl)pyrazole-5-carboxylic acid
CID 165037096
ethyl 5-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]furan-2-carboxylate
CID 134296071
ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390614
8-[4-(ethoxymethoxymethyl)phenyl]-1,4-dioxaspiro[4.5]decane
CID 155468854
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate
CID 22309711
4-amino-3-cyclopentyl-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
CID 165036856
ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159196
ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 851059
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(4-hydroxycyclohexyl)pyrazole-5-carboxamide;methane
CID 164992271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate (CID 164784352) is ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate is CCOC(=O)c1c(N)c(C2CCC3(CC2)OCCO3)nn1-c1ccc(CN)cc1.
What is the InChIKey of ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate?
The InChIKey is NFUAWMWWOWWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-2-27-20(26)19-17(23)18(15-7-9-21(10-8-15)28-11-12-29-21)24-25(19)16-5-3-14(13-22)4-6-16/h3-6,15H,2,7-13,22-23H2,1H3.
What are the key properties of ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate?
ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[4-(aminomethyl)phenyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 164784352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).