N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide

C16H21ClN4O3 — CID 4769225

IUPACN-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21ClN4O3/c17-13-8-20(19-16(13)21(23)24)2-1-14(22)18-15-11-4-9-3-10(6-11)7-12(15)5-9/h8-12,15H,1-7H2,(H,18,22)
InChIKeyRFMSKOFYYCVCNB-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.78
Rot. Bonds5

About N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide

N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide (PubChem CID 4769225) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
PubChem CID4769225
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC NameN-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21ClN4O3/c17-13-8-20(19-16(13)21(23)24)2-1-14(22)18-15-11-4-9-3-10(6-11)7-12(15)5-9/h8-12,15H,1-7H2,(H,18,22)
InChIKeyRFMSKOFYYCVCNB-UHFFFAOYSA-N
XLogP2.78
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.78
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~1~-(1-Adamantylmethyl)-3-(4-chloro-3-nitro-1H-pyrazol-1-YL)propanamide
CID 4768799
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-(1-Adamantyl)propyl]-3-(4-chloro-3-nitro-1H-pyrazol-1-YL)propanamide
CID 4771868
N-(2-adamantyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521562
N-(2-adamantyl)-3-(4-chloropyrazol-1-yl)propanamide
CID 19542078
N-(1-adamantyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565808
N-(2-adamantyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565882
N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 19567694
N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 19567775
N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 19567786

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide (CID 4769225) is N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide is O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The InChIKey is RFMSKOFYYCVCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c17-13-8-20(19-16(13)21(23)24)2-1-14(22)18-15-11-4-9-3-10(6-11)7-12(15)5-9/h8-12,15H,1-7H2,(H,18,22).
What are the key properties of N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide has a molecular weight of 352.82 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4769225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).