benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate

C21H29N3O3 — CID 169142417

IUPACbenzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate
SMILESC[C@@H]1C[C@H](c2cc(NC(=O)OCc3ccccc3)n(C(C)(C)C)n2)C[C@H]1O
InChIInChI=1S/C21H29N3O3/c1-14-10-16(11-18(14)25)17-12-19(24(23-17)21(2,3)4)22-20(26)27-13-15-8-6-5-7-9-15/h5-9,12,14,16,18,25H,10-11,13H2,1-4H3,(H,22,26)/t14-,16+,18-/m1/s1
InChIKeySQVXJMRZYBHJRS-UWWQBHOKSA-N
MW371.48 g/mol
LogP4.26
Rot. Bonds4

About benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate

benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate (PubChem CID 169142417) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate
PubChem CID169142417
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Namebenzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate
SMILESC[C@@H]1C[C@H](c2cc(NC(=O)OCc3ccccc3)n(C(C)(C)C)n2)C[C@H]1O
InChIInChI=1S/C21H29N3O3/c1-14-10-16(11-18(14)25)17-12-19(24(23-17)21(2,3)4)22-20(26)27-13-15-8-6-5-7-9-15/h5-9,12,14,16,18,25H,10-11,13H2,1-4H3,(H,22,26)/t14-,16+,18-/m1/s1
InChIKeySQVXJMRZYBHJRS-UWWQBHOKSA-N
XLogP4.26
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate
CID 170451325
benzyl N-[1-tert-butyl-3-[(1R,3R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)cyclopentyl]pyrazol-5-yl]carbamate
CID 164880088
benzyl N-[1-tert-butyl-5-[(1S,3S)-3-hydroxycyclopentyl]pyrazol-3-yl]carbamate
CID 164880400
benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate
CID 177305912
[[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate
CID 170126168
benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59385350
CID 176998152
CID 176998152
benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
CID 130205686
benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate
CID 118527129
propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate
CID 176998440
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate?
The IUPAC name of benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate (CID 169142417) is benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate?
The canonical SMILES for benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate is C[C@@H]1C[C@H](c2cc(NC(=O)OCc3ccccc3)n(C(C)(C)C)n2)C[C@H]1O.
What is the InChIKey of benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate?
The InChIKey is SQVXJMRZYBHJRS-UWWQBHOKSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14-10-16(11-18(14)25)17-12-19(24(23-17)21(2,3)4)22-20(26)27-13-15-8-6-5-7-9-15/h5-9,12,14,16,18,25H,10-11,13H2,1-4H3,(H,22,26)/t14-,16+,18-/m1/s1.
What are the key properties of benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate?
benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 169142417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).