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

C11H16ClN3O3 — CID 125175890

IUPAC4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC[C@H]2COCCO2)c1Cl
InChIInChI=1S/C11H16ClN3O3/c1-7-9(12)10(15(2)14-7)11(16)13-5-8-6-17-3-4-18-8/h8H,3-6H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeyLNOGPNIPFUNPQH-QMMMGPOBSA-N
MW273.72 g/mol
LogP0.53
Rot. Bonds3

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

4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 125175890) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID125175890
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Name4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC[C@H]2COCCO2)c1Cl
InChIInChI=1S/C11H16ClN3O3/c1-7-9(12)10(15(2)14-7)11(16)13-5-8-6-17-3-4-18-8/h8H,3-6H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeyLNOGPNIPFUNPQH-QMMMGPOBSA-N
XLogP0.53
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide (CID 125175890) is 4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NC[C@H]2COCCO2)c1Cl.
What is the InChIKey of 4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is LNOGPNIPFUNPQH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-7-9(12)10(15(2)14-7)11(16)13-5-8-6-17-3-4-18-8/h8H,3-6H2,1-2H3,(H,13,16)/t8-/m0/s1.
What are the key properties of 4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 273.72 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 125175890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).