3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate

C10H17BrN4O5S — CID 87456506

IUPAC3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate
SMILESCC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCOS(C)(=O)=O
InChIInChI=1S/C10H17BrN4O5S/c1-7(2)12-10-8(15(16)17)9(11)13-14(10)5-4-6-20-21(3,18)19/h7,12H,4-6H2,1-3H3
InChIKeyKGWQHYQTPFRWOZ-UHFFFAOYSA-N
MW385.24 g/mol
LogP1.74
Rot. Bonds8

About 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate

3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate (PubChem CID 87456506) has the molecular formula C10H17BrN4O5S and a molecular weight of 385.24 g/mol. Its IUPAC name is 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate
PubChem CID87456506
Molecular FormulaC10H17BrN4O5S
Molecular Weight385.24 g/mol
Exact Mass384.01
IUPAC Name3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate
SMILESCC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCOS(C)(=O)=O
InChIInChI=1S/C10H17BrN4O5S/c1-7(2)12-10-8(15(16)17)9(11)13-14(10)5-4-6-20-21(3,18)19/h7,12H,4-6H2,1-3H3
InChIKeyKGWQHYQTPFRWOZ-UHFFFAOYSA-N
XLogP1.74
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-N-cyclohexyl-1h-pyrazol-5-amine
CID 169224056
1-[3-Bromo-1-(1,1-dioxothietan-3-yl)-4-nitro-1h-pyrazol-5-yl]piperazine
CID 169224059
2-{[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]amino}ethan-1-ol
CID 163359028
3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
CID 13007218
1-(5-bromo-2-ethyl-4-nitro-2H-pyrazol-3-ylamino)propan-2-ol
CID 13007219
3-Bromo-5-(2'-hydroxyethyl)amino-1-methyl-4-nitropyrazole
CID 22918624
3-Bromo-1-(2'-hydroxyethyl)-5-(2'-hydroxyethyl)amino-4-nitropyrazole
CID 22918633
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
CID 23158419
4-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid
CID 23158421
4-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid
CID 23158426
3-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol
CID 23158443
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol
CID 23158447

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate?
The IUPAC name of 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate (CID 87456506) is 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate?
The canonical SMILES for 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate is CC(C)Nc1c([N+](=O)[O-])c(Br)nn1CCCOS(C)(=O)=O.
What is the InChIKey of 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate?
The InChIKey is KGWQHYQTPFRWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O5S/c1-7(2)12-10-8(15(16)17)9(11)13-14(10)5-4-6-20-21(3,18)19/h7,12H,4-6H2,1-3H3.
What are the key properties of 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate?
3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate has a molecular weight of 385.24 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propyl methanesulfonate is sourced from PubChem (CID 87456506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).