tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate

C24H32N4O3 — CID 102561271

IUPACtert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(C(=O)N3CCc4ccccc4CC3)cn2)C1
InChIInChI=1S/C24H32N4O3/c1-24(2,3)31-23(30)27-12-6-9-21(17-27)28-16-20(15-25-28)22(29)26-13-10-18-7-4-5-8-19(18)11-14-26/h4-5,7-8,15-16,21H,6,9-14,17H2,1-3H3
InChIKeyOBKGILNKUGYRDC-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 102561271) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID102561271
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Nametert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(C(=O)N3CCc4ccccc4CC3)cn2)C1
InChIInChI=1S/C24H32N4O3/c1-24(2,3)31-23(30)27-12-6-9-21(17-27)28-16-20(15-25-28)22(29)26-13-10-18-7-4-5-8-19(18)11-14-26/h4-5,7-8,15-16,21H,6,9-14,17H2,1-3H3
InChIKeyOBKGILNKUGYRDC-UHFFFAOYSA-N
XLogP3.70
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 103954440
tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 100684358
tert-butyl 3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 119039321
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 131453126
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate
CID 171137586
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 168887673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 102561271) is tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2cc(C(=O)N3CCc4ccccc4CC3)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OBKGILNKUGYRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-24(2,3)31-23(30)27-12-6-9-21(17-27)28-16-20(15-25-28)22(29)26-13-10-18-7-4-5-8-19(18)11-14-26/h4-5,7-8,15-16,21H,6,9-14,17H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 102561271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).