N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide

C16H25N5O3 — CID 169411389

IUPACN-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CCC(NC(=O)c2cn[nH]c2)CC1)C(N)=O
InChIInChI=1S/C16H25N5O3/c1-9(2)13(14(17)22)21-15(23)10-3-5-12(6-4-10)20-16(24)11-7-18-19-8-11/h7-10,12-13H,3-6H2,1-2H3,(H2,17,22)(H,18,19)(H,20,24)(H,21,23)/t10?,12?,13-/m0/s1
InChIKeySDCSKNVIBIBZKE-GDKBPFBDSA-N
MW335.41 g/mol
LogP0.32
Rot. Bonds6

About N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide

N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide (PubChem CID 169411389) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide
PubChem CID169411389
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC NameN-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CCC(NC(=O)c2cn[nH]c2)CC1)C(N)=O
InChIInChI=1S/C16H25N5O3/c1-9(2)13(14(17)22)21-15(23)10-3-5-12(6-4-10)20-16(24)11-7-18-19-8-11/h7-10,12-13H,3-6H2,1-2H3,(H2,17,22)(H,18,19)(H,20,24)(H,21,23)/t10?,12?,13-/m0/s1
InChIKeySDCSKNVIBIBZKE-GDKBPFBDSA-N
XLogP0.32
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide (CID 169411389) is N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide is CC(C)[C@H](NC(=O)C1CCC(NC(=O)c2cn[nH]c2)CC1)C(N)=O.
What is the InChIKey of N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide?
The InChIKey is SDCSKNVIBIBZKE-GDKBPFBDSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-9(2)13(14(17)22)21-15(23)10-3-5-12(6-4-10)20-16(24)11-7-18-19-8-11/h7-10,12-13H,3-6H2,1-2H3,(H2,17,22)(H,18,19)(H,20,24)(H,21,23)/t10?,12?,13-/m0/s1.
What are the key properties of N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide?
N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 169411389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).