N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine

C12H18N4 — CID 79090306

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine
SMILESCC(C)(C)n1cc(CNn2cccc2)cn1
InChIInChI=1S/C12H18N4/c1-12(2,3)16-10-11(9-14-16)8-13-15-6-4-5-7-15/h4-7,9-10,13H,8H2,1-3H3
InChIKeyPXMHELACDQSDBM-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.18
Rot. Bonds3

About N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine

N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine (PubChem CID 79090306) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine
PubChem CID79090306
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine
SMILESCC(C)(C)n1cc(CNn2cccc2)cn1
InChIInChI=1S/C12H18N4/c1-12(2,3)16-10-11(9-14-16)8-13-15-6-4-5-7-15/h4-7,9-10,13H,8H2,1-3H3
InChIKeyPXMHELACDQSDBM-UHFFFAOYSA-N
XLogP2.18
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95275074
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 64681132
N-[(1-tert-butylpyrazol-4-yl)methyl]cyclopent-3-en-1-amine
CID 115696513
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline
CID 43762334
N-[(1-tert-butylpyrazol-4-yl)methyl]but-3-en-2-amine
CID 115691049
N-[(1-tert-butylpyrazol-4-yl)methyl]pentan-2-amine
CID 43757996
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352384
N-[(1-tert-butylpyrazol-4-yl)methyl]-2-chloro-6-methylaniline
CID 66252439
N-[(1-tert-butylpyrazol-4-yl)methyl]-2-phenylpropan-1-amine
CID 43769158
N-[(1-tert-butylpyrazol-4-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64722566
methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-2-methylpropanoate
CID 43787222
6-[(1-tert-butylpyrazol-4-yl)methylamino]hexan-1-ol
CID 103924056

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine (CID 79090306) is N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine is CC(C)(C)n1cc(CNn2cccc2)cn1.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine?
The InChIKey is PXMHELACDQSDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-12(2,3)16-10-11(9-14-16)8-13-15-6-4-5-7-15/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine?
N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine has a molecular weight of 218.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine is sourced from PubChem (CID 79090306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).