5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

C22H27N7O2 — CID 131673091

IUPAC5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCCn1cc(CN2CC3Cc4nnc(C(=O)Nc5ccc(OC)cc5)n4CC3C2)cn1
InChIInChI=1S/C22H27N7O2/c1-3-28-11-15(9-23-28)10-27-12-16-8-20-25-26-21(29(20)14-17(16)13-27)22(30)24-18-4-6-19(31-2)7-5-18/h4-7,9,11,16-17H,3,8,10,12-14H2,1-2H3,(H,24,30)
InChIKeyVIOAYHMBZPQWRT-UHFFFAOYSA-N
MW421.51 g/mol
LogP2.06
Rot. Bonds6

About 5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (PubChem CID 131673091) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

Molecular Properties

Compound Name5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
PubChem CID131673091
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCCn1cc(CN2CC3Cc4nnc(C(=O)Nc5ccc(OC)cc5)n4CC3C2)cn1
InChIInChI=1S/C22H27N7O2/c1-3-28-11-15(9-23-28)10-27-12-16-8-20-25-26-21(29(20)14-17(16)13-27)22(30)24-18-4-6-19(31-2)7-5-18/h4-7,9,11,16-17H,3,8,10,12-14H2,1-2H3,(H,24,30)
InChIKeyVIOAYHMBZPQWRT-UHFFFAOYSA-N
XLogP2.06
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670462
N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155844554
12-N-(4-methoxyphenyl)-5-N,5-N-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-5,12-dicarboxamide
CID 131673096
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19340083
5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670434
5-[(4-chlorophenyl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155848016
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19273300
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 42464619
(3R)-N-(1-ethylpyrazol-4-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95298742
[(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92590132
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 19491634
2-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide
CID 25457226

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The IUPAC name of 5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (CID 131673091) is 5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.
What is the SMILES notation for 5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The canonical SMILES for 5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is CCn1cc(CN2CC3Cc4nnc(C(=O)Nc5ccc(OC)cc5)n4CC3C2)cn1.
What is the InChIKey of 5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The InChIKey is VIOAYHMBZPQWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-3-28-11-15(9-23-28)10-27-12-16-8-20-25-26-21(29(20)14-17(16)13-27)22(30)24-18-4-6-19(31-2)7-5-18/h4-7,9,11,16-17H,3,8,10,12-14H2,1-2H3,(H,24,30).
What are the key properties of 5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is sourced from PubChem (CID 131673091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).