N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide

C19H27ClN4O3 — CID 4771868

IUPACN-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
SMILESCCC(NC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27ClN4O3/c1-2-16(19-8-12-5-13(9-19)7-14(6-12)10-19)21-17(25)3-4-23-11-15(20)18(22-23)24(26)27/h11-14,16H,2-10H2,1H3,(H,21,25)
InChIKeyBTSDQLJBUPOTDR-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.95
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide

N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide (PubChem CID 4771868) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
PubChem CID4771868
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC NameN-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
SMILESCCC(NC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27ClN4O3/c1-2-16(19-8-12-5-13(9-19)7-14(6-12)10-19)21-17(25)3-4-23-11-15(20)18(22-23)24(26)27/h11-14,16H,2-10H2,1H3,(H,21,25)
InChIKeyBTSDQLJBUPOTDR-UHFFFAOYSA-N
XLogP3.95
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-adamantanylethyl)-2-(3-nitropyrazolyl)acetamide
CID 5306181
N~1~-(1-Adamantylmethyl)-3-(4-chloro-3-nitro-1H-pyrazol-1-YL)propanamide
CID 4768799
N~1~-(2-Adamantyl)-3-(4-chloro-3-nitro-1H-pyrazol-1-YL)propanamide
CID 4769225
N-(adamantanylmethyl)-3-(3-nitropyrazolyl)propanamide
CID 4769410
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-3-(4-chloro-3-nitro-1H-pyrazol-1-yl)propanamide
CID 4769923
3-(4-chloro-3-nitropyrazolyl)-N-cyclohexylpropanamide
CID 4770022
N-[1-(1-Adamantyl)ethyl]-3-(4-chloro-1H-pyrazol-1-YL)propanamide
CID 4772434
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19330311
N-[1-(1-adamantyl)propyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521573
N-(1-adamantylmethyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521621
N-[1-(1-adamantyl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19542089
N-(1-adamantyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565808

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide (CID 4771868) is N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide is CCC(NC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The InChIKey is BTSDQLJBUPOTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3/c1-2-16(19-8-12-5-13(9-19)7-14(6-12)10-19)21-17(25)3-4-23-11-15(20)18(22-23)24(26)27/h11-14,16H,2-10H2,1H3,(H,21,25).
What are the key properties of N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide has a molecular weight of 394.90 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4771868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).