N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide

C18H20N6O3 — CID 19565922

IUPACN-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1cc(C)n(Cc2cccc(NC(=O)CCn3ccc([N+](=O)[O-])n3)c2)n1
InChIInChI=1S/C18H20N6O3/c1-13-10-14(2)23(20-13)12-15-4-3-5-16(11-15)19-18(25)7-9-22-8-6-17(21-22)24(26)27/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,19,25)
InChIKeyBJXWJCOYRCKMDY-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.68
Rot. Bonds7

About N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide

N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 19565922) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID19565922
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC NameN-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1cc(C)n(Cc2cccc(NC(=O)CCn3ccc([N+](=O)[O-])n3)c2)n1
InChIInChI=1S/C18H20N6O3/c1-13-10-14(2)23(20-13)12-15-4-3-5-16(11-15)19-18(25)7-9-22-8-6-17(21-22)24(26)27/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,19,25)
InChIKeyBJXWJCOYRCKMDY-UHFFFAOYSA-N
XLogP2.68
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.68
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

3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]propanamide
CID 19565653
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515989
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-ethylbutanediamide
CID 146087761
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565937
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555838
N-(2,6-dichlorophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565820
N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565797
3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19565795
N-[3-(aminomethyl)phenyl]-4-(3,5-dimethylpyrazol-1-yl)butanamide
CID 16782185
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565838
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474017
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide (CID 19565922) is N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide is Cc1cc(C)n(Cc2cccc(NC(=O)CCn3ccc([N+](=O)[O-])n3)c2)n1.
What is the InChIKey of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is BJXWJCOYRCKMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-13-10-14(2)23(20-13)12-15-4-3-5-16(11-15)19-18(25)7-9-22-8-6-17(21-22)24(26)27/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,19,25).
What are the key properties of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide?
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 368.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19565922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).