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

C19H27ClN4O3 — CID 40726749

IUPACN-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
SMILESCC[C@@H](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)/t12?,13?,14?,16-,19?/m1/s1
InChIKeyBTSDQLJBUPOTDR-SFIVQVFOSA-N
MW394.90 g/mol
LogP3.95
Rot. Bonds7

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

N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide (PubChem CID 40726749) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
PubChem CID40726749
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC NameN-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
SMILESCC[C@@H](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)/t12?,13?,14?,16-,19?/m1/s1
InChIKeyBTSDQLJBUPOTDR-SFIVQVFOSA-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'}

Analyze N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 98272733
N-[(1R)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 7305843
N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533100
3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 4768899
N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562491
N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 40761680
N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479577
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide
CID 51608389
N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 19591273
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
N-[(1R)-1-(1-adamantyl)propyl]-2-(1-methylpyrazol-4-yl)-2-oxoacetamide
CID 52530427

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide (CID 40726749) is N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide is CC[C@@H](NC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
The InChIKey is BTSDQLJBUPOTDR-SFIVQVFOSA-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)/t12?,13?,14?,16-,19?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide?
N-[(1R)-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-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 40726749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).