1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C12H17N5O3S — CID 111487593

IUPAC1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1nc(CN(C)CC(O)Cn2cc([N+](=O)[O-])cn2)cs1
InChIInChI=1S/C12H17N5O3S/c1-9-14-10(8-21-9)4-15(2)6-12(18)7-16-5-11(3-13-16)17(19)20/h3,5,8,12,18H,4,6-7H2,1-2H3
InChIKeyBSSLAZBACDCQRX-UHFFFAOYSA-N
MW311.37 g/mol
LogP1.05
Rot. Bonds7

About 1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111487593) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111487593
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1nc(CN(C)CC(O)Cn2cc([N+](=O)[O-])cn2)cs1
InChIInChI=1S/C12H17N5O3S/c1-9-14-10(8-21-9)4-15(2)6-12(18)7-16-5-11(3-13-16)17(19)20/h3,5,8,12,18H,4,6-7H2,1-2H3
InChIKeyBSSLAZBACDCQRX-UHFFFAOYSA-N
XLogP1.05
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
CID 109423858
1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
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1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62636618
1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol
CID 111496493
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 106045624
1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 110017832
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111487593) is 1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is Cc1nc(CN(C)CC(O)Cn2cc([N+](=O)[O-])cn2)cs1.
What is the InChIKey of 1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is BSSLAZBACDCQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-9-14-10(8-21-9)4-15(2)6-12(18)7-16-5-11(3-13-16)17(19)20/h3,5,8,12,18H,4,6-7H2,1-2H3.
What are the key properties of 1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 311.37 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111487593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).