tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate

C16H28N4O2 — CID 103720141

IUPACtert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate
SMILESCc1[nH]ncc1CNC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N4O2/c1-11-12(10-18-20-11)9-17-13-6-5-7-14(8-13)19-15(21)22-16(2,3)4/h10,13-14,17H,5-9H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyKOPIOHHSXTVDMB-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate

tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate (PubChem CID 103720141) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate
PubChem CID103720141
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate
SMILESCc1[nH]ncc1CNC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N4O2/c1-11-12(10-18-20-11)9-17-13-6-5-7-14(8-13)19-15(21)22-16(2,3)4/h10,13-14,17H,5-9H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyKOPIOHHSXTVDMB-UHFFFAOYSA-N
XLogP2.64
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate
CID 99630915
tert-butyl N-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]methyl]carbamate
CID 103695436
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43747484
tert-butyl N-[3-(1H-pyrazol-5-ylmethylamino)cyclopentyl]carbamate
CID 79462025
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103720143
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43748994
tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate
CID 103720142
tert-butyl N-[3-[(2-methoxyphenyl)methylamino]cyclopentyl]carbamate
CID 103719601
tert-butyl N-[4-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256000
tert-butyl N-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]carbamate
CID 103818455

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate (CID 103720141) is tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate is Cc1[nH]ncc1CNC1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate?
The InChIKey is KOPIOHHSXTVDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-11-12(10-18-20-11)9-17-13-6-5-7-14(8-13)19-15(21)22-16(2,3)4/h10,13-14,17H,5-9H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate has a molecular weight of 308.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 103720141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).