N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide

C26H38ClN3O3 — CID 3626035

IUPACN-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide
SMILESCCCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C(=O)CN(CCC)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C26H38ClN3O3/c1-7-10-21-24(25(33)30(28-21)20-12-9-11-19(27)15-20)22(31)17-29(13-8-2)23(32)14-18(3)16-26(4,5)6/h9,11-12,15,18,28H,7-8,10,13-14,16-17H2,1-6H3
InChIKeyAPRORBLAXYJZAJ-UHFFFAOYSA-N
MW476.06 g/mol
LogP5.66
Rot. Bonds11

About N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide

N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide (PubChem CID 3626035) has the molecular formula C26H38ClN3O3 and a molecular weight of 476.06 g/mol. Its IUPAC name is N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide.

Molecular Properties

Compound NameN-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide
PubChem CID3626035
Molecular FormulaC26H38ClN3O3
Molecular Weight476.06 g/mol
Exact Mass475.26
IUPAC NameN-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide
SMILESCCCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C(=O)CN(CCC)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C26H38ClN3O3/c1-7-10-21-24(25(33)30(28-21)20-12-9-11-19(27)15-20)22(31)17-29(13-8-2)23(32)14-18(3)16-26(4,5)6/h9,11-12,15,18,28H,7-8,10,13-14,16-17H2,1-6H3
InChIKeyAPRORBLAXYJZAJ-UHFFFAOYSA-N
XLogP5.66
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.06
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3992944
2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid
CID 61012350
(3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide
CID 7499177
5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 117123829
N-[2-[5-ethyl-2-(2-ethylphenyl)-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 3975889
(3R)-3,5,5-trimethyl-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-N-propylhexanamide
CID 7301914
(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
CID 7439098
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide
CID 4012605
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide
CID 4014692
2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117124011
N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide
CID 3894714
2-(3-chloroanilino)-N,N-dipropylacetamide
CID 39367463

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide?
The IUPAC name of N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide (CID 3626035) is N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide.
What is the SMILES notation for N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide?
The canonical SMILES for N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide is CCCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C(=O)CN(CCC)C(=O)CC(C)CC(C)(C)C.
What is the InChIKey of N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide?
The InChIKey is APRORBLAXYJZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O3/c1-7-10-21-24(25(33)30(28-21)20-12-9-11-19(27)15-20)22(31)17-29(13-8-2)23(32)14-18(3)16-26(4,5)6/h9,11-12,15,18,28H,7-8,10,13-14,16-17H2,1-6H3.
What are the key properties of N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide?
N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide has a molecular weight of 476.06 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide is sourced from PubChem (CID 3626035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).