tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid

C18H29N5O4 — CID 67436520

IUPACtert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCN(c2c([N+](=O)[O-])cnn2CC2CC2)CC1)C(=O)O
InChIInChI=1S/C18H29N5O4/c1-18(2,3)21(17(24)25)11-14-6-8-20(9-7-14)16-15(23(26)27)10-19-22(16)12-13-4-5-13/h10,13-14H,4-9,11-12H2,1-3H3,(H,24,25)
InChIKeyJUKUEJOLGZYAKY-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.20
Rot. Bonds6

About tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid

tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid (PubChem CID 67436520) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid
PubChem CID67436520
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Nametert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCN(c2c([N+](=O)[O-])cnn2CC2CC2)CC1)C(=O)O
InChIInChI=1S/C18H29N5O4/c1-18(2,3)21(17(24)25)11-14-6-8-20(9-7-14)16-15(23(26)27)10-19-22(16)12-13-4-5-13/h10,13-14H,4-9,11-12H2,1-3H3,(H,24,25)
InChIKeyJUKUEJOLGZYAKY-UHFFFAOYSA-N
XLogP3.20
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464874
1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole
CID 139947434
[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
CID 89456457
ethyl 1-(cyclopropylmethyl)-4-nitropyrazole-5-carboxylate
CID 70097090
4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 67437951
5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
CID 153281740
(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
CID 129411112
tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505
[1-(6-amino-2-oxo-1H-pyrimidin-5-yl)piperidin-3-yl]methyl-tert-butylcarbamic acid
CID 69042935
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 113417729
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid (CID 67436520) is tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid is CC(C)(C)N(CC1CCN(c2c([N+](=O)[O-])cnn2CC2CC2)CC1)C(=O)O.
What is the InChIKey of tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid?
The InChIKey is JUKUEJOLGZYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-18(2,3)21(17(24)25)11-14-6-8-20(9-7-14)16-15(23(26)27)10-19-22(16)12-13-4-5-13/h10,13-14H,4-9,11-12H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid?
tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid has a molecular weight of 379.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 67436520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).