N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine

C10H18N4O2 — CID 97182074

IUPACN-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine
SMILESCC[C@H](C)Nc1nn(C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H18N4O2/c1-5-8(4)11-10-9(14(15)16)6-13(12-10)7(2)3/h6-8H,5H2,1-4H3,(H,11,12)/t8-/m0/s1
InChIKeyRMVVHDCEMKECMI-QMMMGPOBSA-N
MW226.28 g/mol
LogP2.58
Rot. Bonds5

About N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine

N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine (PubChem CID 97182074) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine
PubChem CID97182074
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC NameN-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine
SMILESCC[C@H](C)Nc1nn(C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H18N4O2/c1-5-8(4)11-10-9(14(15)16)6-13(12-10)7(2)3/h6-8H,5H2,1-4H3,(H,11,12)/t8-/m0/s1
InChIKeyRMVVHDCEMKECMI-QMMMGPOBSA-N
XLogP2.58
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,4-dinitro-1-propan-2-ylpyrazole
CID 86207912
N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine
CID 90480987
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
tert-butyl N-(4-nitro-1-propan-2-ylpyrazol-3-yl)carbamate
CID 146680422
1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine
CID 103080103
N-(1-cyclopropylpropan-2-yl)-1-methyl-4-nitropyrazol-3-amine
CID 103079936
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine
CID 103079678
N-(1-methoxy-3-methylbutan-2-yl)-1-methyl-4-nitropyrazol-3-amine
CID 103079967
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
CID 76956339
N-butan-2-yl-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263063

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine?
The IUPAC name of N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine (CID 97182074) is N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine is CC[C@H](C)Nc1nn(C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine?
The InChIKey is RMVVHDCEMKECMI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-5-8(4)11-10-9(14(15)16)6-13(12-10)7(2)3/h6-8H,5H2,1-4H3,(H,11,12)/t8-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine?
N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine has a molecular weight of 226.28 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine is sourced from PubChem (CID 97182074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).