benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C21H18Cl2N4O3 — CID 134789981

IUPACbenzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(Nc1ccc(Cl)cc1Cl)c1cnn2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C21H18Cl2N4O3/c22-15-6-7-18(17(23)10-15)25-20(28)16-11-24-27-9-8-26(12-19(16)27)21(29)30-13-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,25,28)
InChIKeyYONRSMBANZUZCX-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.59
Rot. Bonds4

About benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 134789981) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID134789981
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC Namebenzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(Nc1ccc(Cl)cc1Cl)c1cnn2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C21H18Cl2N4O3/c22-15-6-7-18(17(23)10-15)25-20(28)16-11-24-27-9-8-26(12-19(16)27)21(29)30-13-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,25,28)
InChIKeyYONRSMBANZUZCX-UHFFFAOYSA-N
XLogP4.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dichlorophenyl)-5-(4-methoxybenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 1474582
N-(2,4-dichlorophenyl)-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 134791355
methyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134787433
benzyl 3-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134788680
5-benzoyl-N-(2,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 134788704
benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134789080
benzyl 3-(prop-2-enylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134789971
5-acetyl-N-(2,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 134791140
benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11714427
Benzyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 66882717
4-chlorobenzyl (4-((1-cyclobutyl-1H-pyrazole-5-carboxamido)meth-yl)phenyl)carbamate
CID 171823996
4-chlorobenzyl (4-((1-isobutyl-1H-pyrazole-5-carboxamido)meth-yl)phenyl)carbamate
CID 171823997

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 134789981) is benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c1CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is YONRSMBANZUZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c22-15-6-7-18(17(23)10-15)25-20(28)16-11-24-27-9-8-26(12-19(16)27)21(29)30-13-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,25,28).
What are the key properties of benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 445.31 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 134789981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).