benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C21H20ClN5O3 — CID 134789080

IUPACbenzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(NCc1ccc(Cl)nc1)c1cnn2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C21H20ClN5O3/c22-19-7-6-16(10-23-19)11-24-20(28)17-12-25-27-9-8-26(13-18(17)27)21(29)30-14-15-4-2-1-3-5-15/h1-7,10,12H,8-9,11,13-14H2,(H,24,28)
InChIKeyNXFIJXZUSKEKDA-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.01
Rot. Bonds5

About benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 134789080) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID134789080
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Namebenzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(NCc1ccc(Cl)nc1)c1cnn2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C21H20ClN5O3/c22-19-7-6-16(10-23-19)11-24-20(28)17-12-25-27-9-8-26(13-18(17)27)21(29)30-14-15-4-2-1-3-5-15/h1-7,10,12H,8-9,11,13-14H2,(H,24,28)
InChIKeyNXFIJXZUSKEKDA-UHFFFAOYSA-N
XLogP3.01
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 139301812
US11180484, Example 29
CID 139301866
US11180484, Example 17
CID 139301867
US11180484, Example 16
CID 139301878
Methyl 2-(3-(4-carbamoylphenyl)-N-methylpyrazolo[1,5-a]pyridine-5-carboxamido)-5-chlorobenzoate
CID 163255374
4-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-pyrazolo[1,5-a]pyridine-3-carboxylic acid ethyl ester
CID 10960333
Tert-butyl 4-[1-(2-chlorophenyl)-4-{[(pyridin-2-YL)methyl]carbamoyl}-1H-pyrazol-5-YL]piperidine-1-carboxylate
CID 16024224
1-(2-chloro-4-pyridinyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442391
N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 134791421
US10301306, Example 172
CID 146012494
Ethyl 5-[2-(2-chlorophenyl)acetamido]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 71797808
Methyl 4-(4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazine-1-carbonyl)benzoate
CID 71797842

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 134789080) is benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is O=C(NCc1ccc(Cl)nc1)c1cnn2c1CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is NXFIJXZUSKEKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-19-7-6-16(10-23-19)11-24-20(28)17-12-25-27-9-8-26(13-18(17)27)21(29)30-14-15-4-2-1-3-5-15/h1-7,10,12H,8-9,11,13-14H2,(H,24,28).
What are the key properties of benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 425.88 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(6-chloro-3-pyridinyl)methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 134789080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).