tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

C22H38N4O3 — CID 100684358

IUPACtert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCCCCN(C(=O)c1cnn([C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1)C(C)C
InChIInChI=1S/C22H38N4O3/c1-7-8-9-13-25(17(2)3)20(27)18-14-23-26(15-18)19-11-10-12-24(16-19)21(28)29-22(4,5)6/h14-15,17,19H,7-13,16H2,1-6H3/t19-/m0/s1
InChIKeyMJPHOAKRXJEGGF-IBGZPJMESA-N
MW406.57 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 100684358) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID100684358
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Nametert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCCCCN(C(=O)c1cnn([C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1)C(C)C
InChIInChI=1S/C22H38N4O3/c1-7-8-9-13-25(17(2)3)20(27)18-14-23-26(15-18)19-11-10-12-24(16-19)21(28)29-22(4,5)6/h14-15,17,19H,7-13,16H2,1-6H3/t19-/m0/s1
InChIKeyMJPHOAKRXJEGGF-IBGZPJMESA-N
XLogP4.50
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 119039321
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 102561271
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 103954440
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 (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 171848191
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 131453126
tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104584235

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 100684358) is tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is CCCCCN(C(=O)c1cnn([C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1)C(C)C.
What is the InChIKey of tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is MJPHOAKRXJEGGF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H38N4O3/c1-7-8-9-13-25(17(2)3)20(27)18-14-23-26(15-18)19-11-10-12-24(16-19)21(28)29-22(4,5)6/h14-15,17,19H,7-13,16H2,1-6H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[pentyl(propan-2-yl)carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 100684358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).