1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide

C23H27N5O7 — CID 19266019

IUPAC1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O7/c29-12-18(21(30)16-1-3-17(4-2-16)27(32)33)24-22(31)20-19(28(34)35)11-26(25-20)23-8-13-5-14(9-23)7-15(6-13)10-23/h1-4,11,13-15,18,21,29-30H,5-10,12H2,(H,24,31)
InChIKeyGBRPTHGAXNTMBZ-UHFFFAOYSA-N
MW485.50 g/mol
LogP2.45
Rot. Bonds8

About 1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide (PubChem CID 19266019) has the molecular formula C23H27N5O7 and a molecular weight of 485.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide
PubChem CID19266019
Molecular FormulaC23H27N5O7
Molecular Weight485.50 g/mol
Exact Mass485.19
IUPAC Name1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O7/c29-12-18(21(30)16-1-3-17(4-2-16)27(32)33)24-22(31)20-19(28(34)35)11-26(25-20)23-8-13-5-14(9-23)7-15(6-13)10-23/h1-4,11,13-15,18,21,29-30H,5-10,12H2,(H,24,31)
InChIKeyGBRPTHGAXNTMBZ-UHFFFAOYSA-N
XLogP2.45
TPSA173.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
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-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022
1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265878
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521685
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19521125
1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265874
1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19263547
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279760
4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803714
1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265990
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide (CID 19266019) is 1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide is O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide?
The InChIKey is GBRPTHGAXNTMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O7/c29-12-18(21(30)16-1-3-17(4-2-16)27(32)33)24-22(31)20-19(28(34)35)11-26(25-20)23-8-13-5-14(9-23)7-15(6-13)10-23/h1-4,11,13-15,18,21,29-30H,5-10,12H2,(H,24,31).
What are the key properties of 1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide has a molecular weight of 485.50 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19266019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).