butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C13H19IN4O3 — CID 131734891

IUPACbutyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCCCOC(=O)N1Cc2c(C(N)=O)c(I)nn2CC1C
InChIInChI=1S/C13H19IN4O3/c1-3-4-5-21-13(20)17-7-9-10(12(15)19)11(14)16-18(9)6-8(17)2/h8H,3-7H2,1-2H3,(H2,15,19)
InChIKeyKAVHLAKOFYPSIE-UHFFFAOYSA-N
MW406.22 g/mol
LogP1.73
Rot. Bonds4

About butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 131734891) has the molecular formula C13H19IN4O3 and a molecular weight of 406.22 g/mol. Its IUPAC name is butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebutyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID131734891
Molecular FormulaC13H19IN4O3
Molecular Weight406.22 g/mol
Exact Mass406.05
IUPAC Namebutyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCCCOC(=O)N1Cc2c(C(N)=O)c(I)nn2CC1C
InChIInChI=1S/C13H19IN4O3/c1-3-4-5-21-13(20)17-7-9-10(12(15)19)11(14)16-18(9)6-8(17)2/h8H,3-7H2,1-2H3,(H2,15,19)
InChIKeyKAVHLAKOFYPSIE-UHFFFAOYSA-N
XLogP1.73
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 175737016
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butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
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butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
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butyl 5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
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butyl (2R)-2-methylpiperazine-1-carboxylate
CID 70918230
ethyl (2R)-2-methylaziridine-1-carboxylate
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butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
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butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate
CID 98541936
butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate
CID 164537427
butyl (3R)-3-methyl-4-(2-methylbutanoyl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 131734891) is butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CCCCOC(=O)N1Cc2c(C(N)=O)c(I)nn2CC1C.
What is the InChIKey of butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is KAVHLAKOFYPSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4O3/c1-3-4-5-21-13(20)17-7-9-10(12(15)19)11(14)16-18(9)6-8(17)2/h8H,3-7H2,1-2H3,(H2,15,19).
What are the key properties of butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 406.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-carbamoyl-2-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 131734891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).