N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide

C11H13N5O3S — CID 86836426

IUPACN-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1ncc(CNC(=O)CCn2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C11H13N5O3S/c1-8-12-5-10(20-8)6-13-11(17)2-3-15-7-9(4-14-15)16(18)19/h4-5,7H,2-3,6H2,1H3,(H,13,17)
InChIKeyLDWPAYXQAAUQQH-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.26
Rot. Bonds6

About N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 86836426) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID86836426
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1ncc(CNC(=O)CCn2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C11H13N5O3S/c1-8-12-5-10(20-8)6-13-11(17)2-3-15-7-9(4-14-15)16(18)19/h4-5,7H,2-3,6H2,1H3,(H,13,17)
InChIKeyLDWPAYXQAAUQQH-UHFFFAOYSA-N
XLogP1.26
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.26
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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Related Compounds

N-(5-ethyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide
CID 71994013
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95316294
3-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393446
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 61280444
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281768
N-(4,5-dichloro-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 71869130
3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide
CID 97076322
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate
CID 61381264
4-nitro-1-octylpyrazole
CID 50999936

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide (CID 86836426) is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide is Cc1ncc(CNC(=O)CCn2cc([N+](=O)[O-])cn2)s1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is LDWPAYXQAAUQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-8-12-5-10(20-8)6-13-11(17)2-3-15-7-9(4-14-15)16(18)19/h4-5,7H,2-3,6H2,1H3,(H,13,17).
What are the key properties of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 295.32 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 86836426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).