ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride

C14H25ClN4O4S — CID 119990366

IUPACethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2[nH]ncc2C(=O)OCC)CC1.Cl
InChIInChI=1S/C14H24N4O4S.ClH/c1-3-15-9-11-5-7-18(8-6-11)23(20,21)13-12(10-16-17-13)14(19)22-4-2;/h10-11,15H,3-9H2,1-2H3,(H,16,17);1H
InChIKeyOWXJFLYNWYCZGZ-UHFFFAOYSA-N
MW380.90 g/mol
LogP1.02
Rot. Bonds7

About ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride

ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride (PubChem CID 119990366) has the molecular formula C14H25ClN4O4S and a molecular weight of 380.90 g/mol. Its IUPAC name is ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride
PubChem CID119990366
Molecular FormulaC14H25ClN4O4S
Molecular Weight380.90 g/mol
Exact Mass380.13
IUPAC Nameethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2[nH]ncc2C(=O)OCC)CC1.Cl
InChIInChI=1S/C14H24N4O4S.ClH/c1-3-15-9-11-5-7-18(8-6-11)23(20,21)13-12(10-16-17-13)14(19)22-4-2;/h10-11,15H,3-9H2,1-2H3,(H,16,17);1H
InChIKeyOWXJFLYNWYCZGZ-UHFFFAOYSA-N
XLogP1.02
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride (CID 119990366) is ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride is CCNCC1CCN(S(=O)(=O)c2[nH]ncc2C(=O)OCC)CC1.Cl.
What is the InChIKey of ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride?
The InChIKey is OWXJFLYNWYCZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4S.ClH/c1-3-15-9-11-5-7-18(8-6-11)23(20,21)13-12(10-16-17-13)14(19)22-4-2;/h10-11,15H,3-9H2,1-2H3,(H,16,17);1H.
What are the key properties of ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride?
ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride has a molecular weight of 380.90 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 119990366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).