(2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

C21H34N4O — CID 51925881

IUPAC(2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
SMILESCC(C)n1nccc1NC(=O)[C@H](C)N(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H34N4O/c1-14(2)25-19(5-6-22-25)23-20(26)15(3)24(4)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h5-6,14-18H,7-13H2,1-4H3,(H,23,26)/t15-,16?,17?,18?,21?/m0/s1
InChIKeyKNCWLXZCJZTWOG-SIHNGCNOSA-N
MW358.53 g/mol
LogP3.94
Rot. Bonds6

About (2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

(2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (PubChem CID 51925881) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is (2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
PubChem CID51925881
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name(2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
SMILESCC(C)n1nccc1NC(=O)[C@H](C)N(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H34N4O/c1-14(2)25-19(5-6-22-25)23-20(26)15(3)24(4)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h5-6,14-18H,7-13H2,1-4H3,(H,23,26)/t15-,16?,17?,18?,21?/m0/s1
InChIKeyKNCWLXZCJZTWOG-SIHNGCNOSA-N
XLogP3.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The IUPAC name of (2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (CID 51925881) is (2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The canonical SMILES for (2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is CC(C)n1nccc1NC(=O)[C@H](C)N(C)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
The InChIKey is KNCWLXZCJZTWOG-SIHNGCNOSA-N. The full InChI is InChI=1S/C21H34N4O/c1-14(2)25-19(5-6-22-25)23-20(26)15(3)24(4)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h5-6,14-18H,7-13H2,1-4H3,(H,23,26)/t15-,16?,17?,18?,21?/m0/s1.
What are the key properties of (2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?
(2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide has a molecular weight of 358.53 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-adamantylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is sourced from PubChem (CID 51925881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).