N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide

C17H23ClN4O3 — CID 4768799

IUPACN-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23ClN4O3/c18-14-9-21(20-16(14)22(24)25)2-1-15(23)19-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h9,11-13H,1-8,10H2,(H,19,23)
InChIKeyBEBNZVVGVRXHAL-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.17
Rot. Bonds6

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

N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide (PubChem CID 4768799) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
PubChem CID4768799
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC NameN-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23ClN4O3/c18-14-9-21(20-16(14)22(24)25)2-1-15(23)19-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h9,11-13H,1-8,10H2,(H,19,23)
InChIKeyBEBNZVVGVRXHAL-UHFFFAOYSA-N
XLogP3.17
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide (CID 4768799) is N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide is O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The InChIKey is BEBNZVVGVRXHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3/c18-14-9-21(20-16(14)22(24)25)2-1-15(23)19-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h9,11-13H,1-8,10H2,(H,19,23).
What are the key properties of N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide has a molecular weight of 366.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-(4-chloro-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4768799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).