tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate

C14H21ClN4O4 — CID 145427960

IUPACtert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2nc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21ClN4O4/c1-14(2,3)23-13(20)17-6-4-10(5-7-17)9-18-12(19(21)22)8-11(15)16-18/h8,10H,4-7,9H2,1-3H3
InChIKeyZHJTXFZJVBCDCV-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 145427960) has the molecular formula C14H21ClN4O4 and a molecular weight of 344.80 g/mol. Its IUPAC name is tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate
PubChem CID145427960
Molecular FormulaC14H21ClN4O4
Molecular Weight344.80 g/mol
Exact Mass344.13
IUPAC Nametert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2nc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21ClN4O4/c1-14(2,3)23-13(20)17-6-4-10(5-7-17)9-18-12(19(21)22)8-11(15)16-18/h8,10H,4-7,9H2,1-3H3
InChIKeyZHJTXFZJVBCDCV-UHFFFAOYSA-N
XLogP3.09
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.09
H-Bond Donors ≤ 50
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

tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669952
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 58285323
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid
CID 170902177
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
tert-butyl 4-[2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethyl]piperidine-1-carboxylate
CID 139996433
tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate
CID 70077895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate (CID 145427960) is tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2nc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is ZHJTXFZJVBCDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O4/c1-14(2,3)23-13(20)17-6-4-10(5-7-17)9-18-12(19(21)22)8-11(15)16-18/h8,10H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 145427960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).