(1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate

C13H21N5O4 — CID 175123004

IUPAC(1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1OC(=O)N([C@H]1CCNC1)C(C)(C)C
InChIInChI=1S/C13H21N5O4/c1-13(2,3)17(9-5-6-14-7-9)12(19)22-11-10(18(20)21)8-15-16(11)4/h8-9,14H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyGGUNOHBJONKAHP-VIFPVBQESA-N
MW311.34 g/mol
LogP1.29
Rot. Bonds3

About (1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate

(1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate (PubChem CID 175123004) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate
PubChem CID175123004
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name(1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1OC(=O)N([C@H]1CCNC1)C(C)(C)C
InChIInChI=1S/C13H21N5O4/c1-13(2,3)17(9-5-6-14-7-9)12(19)22-11-10(18(20)21)8-15-16(11)4/h8-9,14H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyGGUNOHBJONKAHP-VIFPVBQESA-N
XLogP1.29
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate?
The IUPAC name of (1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate (CID 175123004) is (1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate.
What is the SMILES notation for (1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate?
The canonical SMILES for (1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate is Cn1ncc([N+](=O)[O-])c1OC(=O)N([C@H]1CCNC1)C(C)(C)C.
What is the InChIKey of (1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate?
The InChIKey is GGUNOHBJONKAHP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N5O4/c1-13(2,3)17(9-5-6-14-7-9)12(19)22-11-10(18(20)21)8-15-16(11)4/h8-9,14H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of (1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate?
(1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate has a molecular weight of 311.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175123004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).