(2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane

C18H32N4 — CID 98770542

IUPAC(2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane
SMILESCc1ccnn1CCN1CCCN(CC2CC2)[C@@H](C(C)C)C1
InChIInChI=1S/C18H32N4/c1-15(2)18-14-20(11-12-22-16(3)7-8-19-22)9-4-10-21(18)13-17-5-6-17/h7-8,15,17-18H,4-6,9-14H2,1-3H3/t18-/m1/s1
InChIKeyYSLNTUYISORDQY-GOSISDBHSA-N
MW304.48 g/mol
LogP2.63
Rot. Bonds6

About (2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane

(2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane (PubChem CID 98770542) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is (2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name(2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane
PubChem CID98770542
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name(2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane
SMILESCc1ccnn1CCN1CCCN(CC2CC2)[C@@H](C(C)C)C1
InChIInChI=1S/C18H32N4/c1-15(2)18-14-20(11-12-22-16(3)7-8-19-22)9-4-10-21(18)13-17-5-6-17/h7-8,15,17-18H,4-6,9-14H2,1-3H3/t18-/m1/s1
InChIKeyYSLNTUYISORDQY-GOSISDBHSA-N
XLogP2.63
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol
CID 95435667
4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid
CID 56865663
2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 56873895
(4R)-N,N-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-amine
CID 124755731
(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95549429
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
1-(2-cyclopentylethyl)-5-methylpyrazole
CID 130479233
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
2-(cyclopropylmethyl)-N-propan-2-ylpyrazol-3-amine
CID 115921793
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 95525147
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
[(3S)-1-[2-(5-methylpyrazol-1-yl)ethyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 124852139

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane?
The IUPAC name of (2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane (CID 98770542) is (2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for (2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for (2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane is Cc1ccnn1CCN1CCCN(CC2CC2)[C@@H](C(C)C)C1.
What is the InChIKey of (2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane?
The InChIKey is YSLNTUYISORDQY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H32N4/c1-15(2)18-14-20(11-12-22-16(3)7-8-19-22)9-4-10-21(18)13-17-5-6-17/h7-8,15,17-18H,4-6,9-14H2,1-3H3/t18-/m1/s1.
What are the key properties of (2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane?
(2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane has a molecular weight of 304.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 98770542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).