N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride

C21H27ClN4 — CID 47612776

IUPACN-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride
SMILESCC(C)c1ccc(C(C)NCc2cn(C)nc2-c2cccnc2)cc1.Cl
InChIInChI=1S/C21H26N4.ClH/c1-15(2)17-7-9-18(10-8-17)16(3)23-13-20-14-25(4)24-21(20)19-6-5-11-22-12-19;/h5-12,14-16,23H,13H2,1-4H3;1H
InChIKeyCQCCZPNILRXPDX-UHFFFAOYSA-N
MW370.93 g/mol
LogP4.88
Rot. Bonds6

About N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride

N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride (PubChem CID 47612776) has the molecular formula C21H27ClN4 and a molecular weight of 370.93 g/mol. Its IUPAC name is N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride
PubChem CID47612776
Molecular FormulaC21H27ClN4
Molecular Weight370.93 g/mol
Exact Mass370.19
IUPAC NameN-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride
SMILESCC(C)c1ccc(C(C)NCc2cn(C)nc2-c2cccnc2)cc1.Cl
InChIInChI=1S/C21H26N4.ClH/c1-15(2)17-7-9-18(10-8-17)16(3)23-13-20-14-25(4)24-21(20)19-6-5-11-22-12-19;/h5-12,14-16,23H,13H2,1-4H3;1H
InChIKeyCQCCZPNILRXPDX-UHFFFAOYSA-N
XLogP4.88
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]propan-2-amine
CID 78971710
3-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449599
2-methyl-1-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]propan-2-ol
CID 119128606
2-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 47619081
N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-2-amine
CID 79484639
1-(2-methoxyphenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]methanamine
CID 47610180
(1R)-1-(4-methylphenyl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 81350265
(1R)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 27655061
(1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine
CID 27655096
1-pyridin-4-yl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43766878
N-[(3-methyl-4-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 114699302
2-[[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]cyclopentan-1-ol
CID 111469301

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride (CID 47612776) is N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride is CC(C)c1ccc(C(C)NCc2cn(C)nc2-c2cccnc2)cc1.Cl.
What is the InChIKey of N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride?
The InChIKey is CQCCZPNILRXPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4.ClH/c1-15(2)17-7-9-18(10-8-17)16(3)23-13-20-14-25(4)24-21(20)19-6-5-11-22-12-19;/h5-12,14-16,23H,13H2,1-4H3;1H.
What are the key properties of N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride?
N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride has a molecular weight of 370.93 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 47612776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).