N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine

C8H13N5O3 — CID 114988367

IUPACN-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine
SMILESCO[C@H]1CNCC1Nc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O3/c1-16-7-4-9-2-5(7)11-6-3-10-12-8(6)13(14)15/h3,5,7,9,11H,2,4H2,1H3,(H,10,12)/t5?,7-/m0/s1
InChIKeyLZKACODSGKQJQQ-MSZQBOFLSA-N
MW227.22 g/mol
LogP-0.28
Rot. Bonds4

About N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine

N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine (PubChem CID 114988367) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine
PubChem CID114988367
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC NameN-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine
SMILESCO[C@H]1CNCC1Nc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O3/c1-16-7-4-9-2-5(7)11-6-3-10-12-8(6)13(14)15/h3,5,7,9,11H,2,4H2,1H3,(H,10,12)/t5?,7-/m0/s1
InChIKeyLZKACODSGKQJQQ-MSZQBOFLSA-N
XLogP-0.28
TPSA105.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine?
The IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine (CID 114988367) is N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine.
What is the SMILES notation for N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine?
The canonical SMILES for N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine is CO[C@H]1CNCC1Nc1cn[nH]c1[N+](=O)[O-].
What is the InChIKey of N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine?
The InChIKey is LZKACODSGKQJQQ-MSZQBOFLSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-16-7-4-9-2-5(7)11-6-3-10-12-8(6)13(14)15/h3,5,7,9,11H,2,4H2,1H3,(H,10,12)/t5?,7-/m0/s1.
What are the key properties of N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine?
N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine has a molecular weight of 227.22 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine is sourced from PubChem (CID 114988367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).