[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate

C16H25F3N4O2 — CID 177076402

IUPAC[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
SMILESCC(NC(=O)O[C@@H]1CC[C@H](c2cc(N)n(C(C)(C)C)n2)C1)C(F)(F)F
InChIInChI=1S/C16H25F3N4O2/c1-9(16(17,18)19)21-14(24)25-11-6-5-10(7-11)12-8-13(20)23(22-12)15(2,3)4/h8-11H,5-7,20H2,1-4H3,(H,21,24)/t9?,10-,11+/m0/s1
InChIKeyBJHCWFJNYJREDN-QXXIUIOUSA-N
MW362.40 g/mol
LogP3.53
Rot. Bonds3

About [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate

[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate (PubChem CID 177076402) has the molecular formula C16H25F3N4O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
PubChem CID177076402
Molecular FormulaC16H25F3N4O2
Molecular Weight362.40 g/mol
Exact Mass362.19
IUPAC Name[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
SMILESCC(NC(=O)O[C@@H]1CC[C@H](c2cc(N)n(C(C)(C)C)n2)C1)C(F)(F)F
InChIInChI=1S/C16H25F3N4O2/c1-9(16(17,18)19)21-14(24)25-11-6-5-10(7-11)12-8-13(20)23(22-12)15(2,3)4/h8-11H,5-7,20H2,1-4H3,(H,21,24)/t9?,10-,11+/m0/s1
InChIKeyBJHCWFJNYJREDN-QXXIUIOUSA-N
XLogP3.53
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 154616768
[1-tert-butyl-3-[(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyloxy)cyclopentyl]pyrazol-5-yl]carbamic acid
CID 155025418
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate
CID 155040852
[(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155041056
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
CID 156396691
[(1R,3S)-3-[3-[(1-methyl-6-oxopyridazin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 168200159
[3-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-fluoropropan-2-yl)carbamate
CID 168200226
[(1R,3S)-3-[3-[(1-methyl-6-oxopyridazin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
CID 168200236
[(1R,3S)-3-[3-(1,2-dihydropyridazin-3-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 168200327
[(1R,3S)-3-[1-tert-butyl-3-(pyridazin-3-ylamino)pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 168200331
but-1-yne;[3-[3-[2-[(Z)-1-cyanoprop-1-enyl]iminoethylamino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
CID 168894859
[3-[3-[[(E)-1-[(Z)-1-cyanoprop-1-enyl]imino-3-methylpent-2-en-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[1-(2,2,2-trifluoroethyl)cyclopropyl]carbamate
CID 168894884

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate (CID 177076402) is [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate is CC(NC(=O)O[C@@H]1CC[C@H](c2cc(N)n(C(C)(C)C)n2)C1)C(F)(F)F.
What is the InChIKey of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate?
The InChIKey is BJHCWFJNYJREDN-QXXIUIOUSA-N. The full InChI is InChI=1S/C16H25F3N4O2/c1-9(16(17,18)19)21-14(24)25-11-6-5-10(7-11)12-8-13(20)23(22-12)15(2,3)4/h8-11H,5-7,20H2,1-4H3,(H,21,24)/t9?,10-,11+/m0/s1.
What are the key properties of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate?
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate has a molecular weight of 362.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate is sourced from PubChem (CID 177076402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).