N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine

C16H21ClN4O — CID 74230946

IUPACN-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
SMILESCc1[nH]nc(CN(Cc2ccncc2)CC2CCCO2)c1Cl
InChIInChI=1S/C16H21ClN4O/c1-12-16(17)15(20-19-12)11-21(10-14-3-2-8-22-14)9-13-4-6-18-7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyFQHDZVOGICBKJD-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.95
Rot. Bonds6

About N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine

N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine (PubChem CID 74230946) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
PubChem CID74230946
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC NameN-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
SMILESCc1[nH]nc(CN(Cc2ccncc2)CC2CCCO2)c1Cl
InChIInChI=1S/C16H21ClN4O/c1-12-16(17)15(20-19-12)11-21(10-14-3-2-8-22-14)9-13-4-6-18-7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyFQHDZVOGICBKJD-UHFFFAOYSA-N
XLogP2.95
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)-N-(thiophen-2-ylmethyl)methanamine
CID 95904603
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 45193579
N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 45245587
N-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 28957509
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 77086337
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 99932972
2-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methylpyridin-3-ol
CID 46984901
2-methoxy-5-[[[(2R)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 99946914
[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66997327
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide
CID 125178218
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497058
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 124749223

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
The IUPAC name of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine (CID 74230946) is N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine.
What is the SMILES notation for N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
The canonical SMILES for N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine is Cc1[nH]nc(CN(Cc2ccncc2)CC2CCCO2)c1Cl.
What is the InChIKey of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
The InChIKey is FQHDZVOGICBKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-12-16(17)15(20-19-12)11-21(10-14-3-2-8-22-14)9-13-4-6-18-7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,19,20).
What are the key properties of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine has a molecular weight of 320.82 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 74230946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).