N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

C14H20ClN7O — CID 56876405

IUPACN-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCc1nn(CCNC(=O)C2CCCCn3nnnc32)c(C)c1Cl
InChIInChI=1S/C14H20ClN7O/c1-9-12(15)10(2)21(18-9)8-6-16-14(23)11-5-3-4-7-22-13(11)17-19-20-22/h11H,3-8H2,1-2H3,(H,16,23)
InChIKeyMSYDHUMLMDVMGR-UHFFFAOYSA-N
MW337.82 g/mol
LogP1.22
Rot. Bonds4

About N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 56876405) has the molecular formula C14H20ClN7O and a molecular weight of 337.82 g/mol. Its IUPAC name is N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID56876405
Molecular FormulaC14H20ClN7O
Molecular Weight337.82 g/mol
Exact Mass337.14
IUPAC NameN-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCc1nn(CCNC(=O)C2CCCCn3nnnc32)c(C)c1Cl
InChIInChI=1S/C14H20ClN7O/c1-9-12(15)10(2)21(18-9)8-6-16-14(23)11-5-3-4-7-22-13(11)17-19-20-22/h11H,3-8H2,1-2H3,(H,16,23)
InChIKeyMSYDHUMLMDVMGR-UHFFFAOYSA-N
XLogP1.22
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.82
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide
CID 72885389
(9S)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125447573
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 118776689
(9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125172565
N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 74241855
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]cyclohexanamine
CID 62565084
(9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125159638
(4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 97157046
(9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125176271
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]propanamide
CID 46971806
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-cyclohexylpropanamide
CID 19543732
(4R)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 95225709

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 56876405) is N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is Cc1nn(CCNC(=O)C2CCCCn3nnnc32)c(C)c1Cl.
What is the InChIKey of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is MSYDHUMLMDVMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN7O/c1-9-12(15)10(2)21(18-9)8-6-16-14(23)11-5-3-4-7-22-13(11)17-19-20-22/h11H,3-8H2,1-2H3,(H,16,23).
What are the key properties of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 337.82 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 56876405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).