1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride

C16H29ClN4O2 — CID 120946536

IUPAC1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride
SMILESCC(C)c1cc(C(=O)NCC2CNCC2O)nn1C(C)(C)C.Cl
InChIInChI=1S/C16H28N4O2.ClH/c1-10(2)13-6-12(19-20(13)16(3,4)5)15(22)18-8-11-7-17-9-14(11)21;/h6,10-11,14,17,21H,7-9H2,1-5H3,(H,18,22);1H
InChIKeyADSGORDJYCHLQA-UHFFFAOYSA-N
MW344.89 g/mol
LogP1.49
Rot. Bonds4

About 1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride

1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride (PubChem CID 120946536) has the molecular formula C16H29ClN4O2 and a molecular weight of 344.89 g/mol. Its IUPAC name is 1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride
PubChem CID120946536
Molecular FormulaC16H29ClN4O2
Molecular Weight344.89 g/mol
Exact Mass344.20
IUPAC Name1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride
SMILESCC(C)c1cc(C(=O)NCC2CNCC2O)nn1C(C)(C)C.Cl
InChIInChI=1S/C16H28N4O2.ClH/c1-10(2)13-6-12(19-20(13)16(3,4)5)15(22)18-8-11-7-17-9-14(11)21;/h6,10-11,14,17,21H,7-9H2,1-5H3,(H,18,22);1H
InChIKeyADSGORDJYCHLQA-UHFFFAOYSA-N
XLogP1.49
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride (CID 120946536) is 1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride is CC(C)c1cc(C(=O)NCC2CNCC2O)nn1C(C)(C)C.Cl.
What is the InChIKey of 1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is ADSGORDJYCHLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2.ClH/c1-10(2)13-6-12(19-20(13)16(3,4)5)15(22)18-8-11-7-17-9-14(11)21;/h6,10-11,14,17,21H,7-9H2,1-5H3,(H,18,22);1H.
What are the key properties of 1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride?
1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 344.89 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 120946536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).