N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride

C16H29ClN4 — CID 56817415

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride
SMILESCC(C)(C)c1[nH]ncc1CNCC1CCN(C2CC2)C1.Cl
InChIInChI=1S/C16H28N4.ClH/c1-16(2,3)15-13(10-18-19-15)9-17-8-12-6-7-20(11-12)14-4-5-14;/h10,12,14,17H,4-9,11H2,1-3H3,(H,18,19);1H
InChIKeyGHBYFIWEHHWQAF-UHFFFAOYSA-N
MW312.89 g/mol
LogP2.70
Rot. Bonds5

About N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride (PubChem CID 56817415) has the molecular formula C16H29ClN4 and a molecular weight of 312.89 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride
PubChem CID56817415
Molecular FormulaC16H29ClN4
Molecular Weight312.89 g/mol
Exact Mass312.21
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride
SMILESCC(C)(C)c1[nH]ncc1CNCC1CCN(C2CC2)C1.Cl
InChIInChI=1S/C16H28N4.ClH/c1-16(2,3)15-13(10-18-19-15)9-17-8-12-6-7-20(11-12)14-4-5-14;/h10,12,14,17H,4-9,11H2,1-3H3,(H,18,19);1H
InChIKeyGHBYFIWEHHWQAF-UHFFFAOYSA-N
XLogP2.70
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride (CID 56817415) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride is CC(C)(C)c1[nH]ncc1CNCC1CCN(C2CC2)C1.Cl.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride?
The InChIKey is GHBYFIWEHHWQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.ClH/c1-16(2,3)15-13(10-18-19-15)9-17-8-12-6-7-20(11-12)14-4-5-14;/h10,12,14,17H,4-9,11H2,1-3H3,(H,18,19);1H.
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride has a molecular weight of 312.89 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 56817415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).