N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide

C25H29N7O5 — CID 19400487

IUPACN-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide
SMILESCn1cc(NC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C25H29N7O5/c1-30-14-20(22(29-30)23(34)26-12-19-3-2-4-37-19)28-21(33)10-24-6-16-5-17(7-24)9-25(8-16,15-24)31-13-18(11-27-31)32(35)36/h2-4,11,13-14,16-17H,5-10,12,15H2,1H3,(H,26,34)(H,28,33)
InChIKeyDQAMWFNTXIYEAR-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.37
Rot. Bonds8

About N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide

N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide (PubChem CID 19400487) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide
PubChem CID19400487
Molecular FormulaC25H29N7O5
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC NameN-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide
SMILESCn1cc(NC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C25H29N7O5/c1-30-14-20(22(29-30)23(34)26-12-19-3-2-4-37-19)28-21(33)10-24-6-16-5-17(7-24)9-25(8-16,15-24)31-13-18(11-27-31)32(35)36/h2-4,11,13-14,16-17H,5-10,12,15H2,1H3,(H,26,34)(H,28,33)
InChIKeyDQAMWFNTXIYEAR-UHFFFAOYSA-N
XLogP3.37
TPSA150.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide
CID 19398142
4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
CID 19398141
4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400272
1-ethyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398443
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393463
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19572465
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide
CID 19336628
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19571751
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284601
N-(furan-2-ylmethyl)-1-methyl-4-[(1-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxamide
CID 19474684
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19338267
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19412169

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide (CID 19400487) is N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide is Cn1cc(NC(=O)CC23CC4CC(C2)CC(n2cc([N+](=O)[O-])cn2)(C4)C3)c(C(=O)NCc2ccco2)n1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide?
The InChIKey is DQAMWFNTXIYEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5/c1-30-14-20(22(29-30)23(34)26-12-19-3-2-4-37-19)28-21(33)10-24-6-16-5-17(7-24)9-25(8-16,15-24)31-13-18(11-27-31)32(35)36/h2-4,11,13-14,16-17H,5-10,12,15H2,1H3,(H,26,34)(H,28,33).
What are the key properties of N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide?
N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 19400487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).