3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide

C10H15ClN4O3 — CID 99976360

IUPAC3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCN(C[C@H]1COCCO1)C(=O)c1[nH]nc(N)c1Cl
InChIInChI=1S/C10H15ClN4O3/c1-15(4-6-5-17-2-3-18-6)10(16)8-7(11)9(12)14-13-8/h6H,2-5H2,1H3,(H3,12,13,14)/t6-/m0/s1
InChIKeyRFOYKVFHSMZYRC-LURJTMIESA-N
MW274.71 g/mol
LogP0.13
Rot. Bonds3

About 3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide

3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 99976360) has the molecular formula C10H15ClN4O3 and a molecular weight of 274.71 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID99976360
Molecular FormulaC10H15ClN4O3
Molecular Weight274.71 g/mol
Exact Mass274.08
IUPAC Name3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCN(C[C@H]1COCCO1)C(=O)c1[nH]nc(N)c1Cl
InChIInChI=1S/C10H15ClN4O3/c1-15(4-6-5-17-2-3-18-6)10(16)8-7(11)9(12)14-13-8/h6H,2-5H2,1H3,(H3,12,13,14)/t6-/m0/s1
InChIKeyRFOYKVFHSMZYRC-LURJTMIESA-N
XLogP0.13
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide (CID 99976360) is 3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide is CN(C[C@H]1COCCO1)C(=O)c1[nH]nc(N)c1Cl.
What is the InChIKey of 3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is RFOYKVFHSMZYRC-LURJTMIESA-N. The full InChI is InChI=1S/C10H15ClN4O3/c1-15(4-6-5-17-2-3-18-6)10(16)8-7(11)9(12)14-13-8/h6H,2-5H2,1H3,(H3,12,13,14)/t6-/m0/s1.
What are the key properties of 3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 274.71 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 99976360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).