tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate

C20H28N4O3 — CID 142601347

IUPACtert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccccc1-c1[nH]ncc1N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28N4O3/c1-20(2,3)27-19(25)24-11-7-10-23(12-13-24)16-14-21-22-18(16)15-8-5-6-9-17(15)26-4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,21,22)
InChIKeySICVBOYEMXLVHW-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate (PubChem CID 142601347) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate
PubChem CID142601347
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccccc1-c1[nH]ncc1N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28N4O3/c1-20(2,3)27-19(25)24-11-7-10-23(12-13-24)16-14-21-22-18(16)15-8-5-6-9-17(15)26-4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,21,22)
InChIKeySICVBOYEMXLVHW-UHFFFAOYSA-N
XLogP3.53
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
1-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]piperidin-4-amine
CID 117209876
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 166605682
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate (CID 142601347) is tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate is COc1ccccc1-c1[nH]ncc1N1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is SICVBOYEMXLVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-20(2,3)27-19(25)24-11-7-10-23(12-13-24)16-14-21-22-18(16)15-8-5-6-9-17(15)26-4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 142601347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).