(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium

C22H33N4O+ — CID 11932706

IUPAC(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
SMILESCc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H32N4O/c1-16-10-8-9-13-21(16)23-22(27)15-25(4)14-20-17(2)24-26(18(20)3)19-11-6-5-7-12-19/h5-7,11-12,16,21H,8-10,13-15H2,1-4H3,(H,23,27)/p+1/t16-,21-/m0/s1
InChIKeyCCMRQWUPSZWFLM-KKSFZXQISA-O
MW369.53 g/mol
LogP2.20
Rot. Bonds6

About (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium (PubChem CID 11932706) has the molecular formula C22H33N4O+ and a molecular weight of 369.53 g/mol. Its IUPAC name is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
PubChem CID11932706
Molecular FormulaC22H33N4O+
Molecular Weight369.53 g/mol
Exact Mass369.26
IUPAC Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
SMILESCc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H32N4O/c1-16-10-8-9-13-21(16)23-22(27)15-25(4)14-20-17(2)24-26(18(20)3)19-11-6-5-7-12-19/h5-7,11-12,16,21H,8-10,13-15H2,1-4H3,(H,23,27)/p+1/t16-,21-/m0/s1
InChIKeyCCMRQWUPSZWFLM-KKSFZXQISA-O
XLogP2.20
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9272967
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9206029
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9436693
[2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9436761
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium
CID 9436851
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557518
(2-fluorophenyl)methyl-methyl-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8709235
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 11929976
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 11907963
3,5-dimethyl-N-(2-methylcyclohexyl)-1-phenylpyrazole-4-sulfonamide
CID 19681996
1-cyclopentyl-3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]urea
CID 110747761
(4-fluorophenyl)methyl-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8676651

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
The IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium (CID 11932706) is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium is Cc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
The InChIKey is CCMRQWUPSZWFLM-KKSFZXQISA-O. The full InChI is InChI=1S/C22H32N4O/c1-16-10-8-9-13-21(16)23-22(27)15-25(4)14-20-17(2)24-26(18(20)3)19-11-6-5-7-12-19/h5-7,11-12,16,21H,8-10,13-15H2,1-4H3,(H,23,27)/p+1/t16-,21-/m0/s1.
What are the key properties of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium has a molecular weight of 369.53 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 11932706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).